2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-
TL;DR: 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))- (CAS 15890-54-7) is a chemical compound with molecular formula C38H49N7O6S and molecular weight 731.35 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Also Known As: 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-, (2S,3S,5S)-5-(N-(N-((N-Methyl-N-((2-(1 -pyrrolidinyl)-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-isoxazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane, (2S,3S,5S)-5-(N-(N-((N-Methyl-N-((2-(1-pyrrolidinyl)-4-thiazolyl)methyl) amino)carbonyl)valinyl)amino)-2-(N-((5-isoxazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane, (2S,3S,5S)-5-(N-(N-((N-Methyl-N-((2-(1-pyrrolidinyl)-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-isoxazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane, (2S,3S,5S)-5-(N-(N-((N-Methyl-N-((2-(1-pyrrolidinyl)-4thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(N-((5-isoxazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane
| Molecular Formula | C38H49N7O6S |
|---|---|
| Molecular Weight | 731.35 g/mol |
| LogP | 5.2 |
| Topological Polar Surface Area | 190.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 18 |
| Exact Mass | 731.3465 |
| Heavy Atoms | 52 |
| Complexity | 1100.0 |
Chemical Identifiers
| CAS Number | 15890-54-7 |
|---|---|
| SMILES | CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=NO3)O)NC(=O)N(C)CC4=CSC(=N4)N5CCCC5 |
| InChIKey | MLXKVGQYRYFUKV-UYDQTSAYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))- (CAS 15890-54-7), with molecular formula C38H49N7O6S and molecular weight 731.35 g/mol. IUPAC: 1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
Chemical Property Profile of 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-
Property Insights of 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-
The XLogP value of 5.2 indicates that 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 190.0 Ų indicates high polarity, suggesting 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))- may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))- has 4 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-?
The CAS number of 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))- is 15890-54-7.
What is the molecular formula of 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-?
The molecular formula of 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))- is C38H49N7O6S.
What is the molecular weight of 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-?
The molecular weight of 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))- is 731.35 g/mol.
Where can I buy 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-?
You can request a quote for 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-?
Yes, KEHONG BIO provides custom synthesis services for 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.