2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 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)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))- (CAS 1589-01-1) is a chemical compound with molecular formula C37H48N6O6S and molecular weight 704.34 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-propan-2-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)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-, 1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate, 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-1-[2-(1-methylethyl)-4-thiazolyl]-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-isoxazolylmethyl ester, [5S-(5R*,8R*,10R*,11R*)]-, isoxazol-5-ylmethyl N-[(1S,2S,4S)-1-benzyl-2-hydroxy-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate, N-[(2S,4S,5S)-4-Hydroxy-5-({[(1,2-oxazol-5-yl)methoxy]carbonyl}amino)-1,6-diphenylhexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide
| Molecular Formula | C37H48N6O6S |
|---|---|
| Molecular Weight | 704.34 g/mol |
| LogP | 5.5 |
| Topological Polar Surface Area | 187.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 18 |
| Exact Mass | 704.33563 |
| Heavy Atoms | 50 |
| Complexity | 1040.0 |
Chemical Identifiers
| CAS Number | 1589-01-1 |
|---|---|
| SMILES | CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=NO4)O |
| InChIKey | MLBUWZLCHHSQAG-XGKFQTDJSA-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)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))- (CAS 1589-01-1), with molecular formula C37H48N6O6S and molecular weight 704.34 g/mol. IUPAC: 1,2-oxazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-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)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 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)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-
The XLogP value of 5.5 indicates that 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 187.0 Ų indicates high polarity, suggesting 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 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)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))- has 4 hydrogen bond donor(s) and 9 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)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 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)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))- is 1589-01-1.
What is the molecular formula of 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 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)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))- is C37H48N6O6S.
What is the molecular weight of 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 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)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))- is 704.34 g/mol.
Where can I buy 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 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)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 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)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 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)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-isoxazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.