2-Oxa-4,7,12-triazatridecan-13-oic acid, 1-(2-(dimethylamino)-4-thiazolyl)-9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S-(3R*,6R*,7R*,9R*))-
TL;DR: 2-Oxa-4,7,12-triazatridecan-13-oic acid, 1-(2-(dimethylamino)-4-thiazolyl)-9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S-(3R*,6R*,7R*,9R*))- (CAS 29324-80-9) is a chemical compound with molecular formula C35H44N6O6S2 and molecular weight 708.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-thiazol-5-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Also Known As: 2-Oxa-4,7,12-triazatridecan-13-oic acid, 1-(2-(dimethylamino)-4-thiazolyl)-9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S-(3R*,6R*,7R*,9R*))-, n2-({[2-(dimethylamino)-1,3-thiazol-4-yl]methoxy}carbonyl)-n-[(2s,3s,5s)-3-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-l-valinamide, thiazol-5-ylmethyl N-[(1S,3S,4S)-1-benzyl-4-[[(2S)-2-[[2-(dimethylamino)thiazol-4-yl]methoxycarbonylamino]-3-methyl-butanoyl]amino]-3-hydroxy-5-phenyl-pentyl]carbamate, (2S)-2-{[{[2-(Dimethylamino)-1,3-thiazol-4-yl]methoxy}(hydroxy)methylidene]amino}-N-[(2S,3S,5S)-3-hydroxy-5-({hydroxy[(1,3-thiazol-5-yl)methoxy]methylidene}amino)-1,6-diphenylhexan-2-yl]-3-methylbutanimidic acid, 1,3-thiazol-5-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
| Molecular Formula | C35H44N6O6S2 |
|---|---|
| Molecular Weight | 708.28 g/mol |
| LogP | 5.7 |
| Topological Polar Surface Area | 211.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 19 |
| Exact Mass | 708.27637 |
| Heavy Atoms | 49 |
| Complexity | 1020.0 |
Chemical Identifiers
| CAS Number | 29324-80-9 |
|---|---|
| SMILES | CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)OCC4=CSC(=N4)N(C)C |
| InChIKey | KEFSTLFADWTTTE-LKZKAFSPSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Oxa-4,7,12-triazatridecan-13-oic acid, 1-(2-(dimethylamino)-4-thiazolyl)-9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S-(3R*,6R*,7R*,9R*))- (CAS 29324-80-9), with molecular formula C35H44N6O6S2 and molecular weight 708.28 g/mol. IUPAC: 1,3-thiazol-5-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate.
Chemical Property Profile of 2-Oxa-4,7,12-triazatridecan-13-oic acid, 1-(2-(dimethylamino)-4-thiazolyl)-9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S-(3R*,6R*,7R*,9R*))-
Property Insights of 2-Oxa-4,7,12-triazatridecan-13-oic acid, 1-(2-(dimethylamino)-4-thiazolyl)-9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S-(3R*,6R*,7R*,9R*))-
The XLogP value of 5.7 indicates that 2-Oxa-4,7,12-triazatridecan-13-oic acid, 1-(2-(dimethylamino)-4-thiazolyl)-9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S-(3R*,6R*,7R*,9R*))- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 211.0 Ų indicates high polarity, suggesting 2-Oxa-4,7,12-triazatridecan-13-oic acid, 1-(2-(dimethylamino)-4-thiazolyl)-9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S-(3R*,6R*,7R*,9R*))- may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-Oxa-4,7,12-triazatridecan-13-oic acid, 1-(2-(dimethylamino)-4-thiazolyl)-9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S-(3R*,6R*,7R*,9R*))- has 4 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-Oxa-4,7,12-triazatridecan-13-oic acid, 1-(2-(dimethylamino)-4-thiazolyl)-9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S-(3R*,6R*,7R*,9R*))-?
The CAS number of 2-Oxa-4,7,12-triazatridecan-13-oic acid, 1-(2-(dimethylamino)-4-thiazolyl)-9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S-(3R*,6R*,7R*,9R*))- is 29324-80-9.
What is the molecular formula of 2-Oxa-4,7,12-triazatridecan-13-oic acid, 1-(2-(dimethylamino)-4-thiazolyl)-9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S-(3R*,6R*,7R*,9R*))-?
The molecular formula of 2-Oxa-4,7,12-triazatridecan-13-oic acid, 1-(2-(dimethylamino)-4-thiazolyl)-9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S-(3R*,6R*,7R*,9R*))- is C35H44N6O6S2.
What is the molecular weight of 2-Oxa-4,7,12-triazatridecan-13-oic acid, 1-(2-(dimethylamino)-4-thiazolyl)-9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S-(3R*,6R*,7R*,9R*))-?
The molecular weight of 2-Oxa-4,7,12-triazatridecan-13-oic acid, 1-(2-(dimethylamino)-4-thiazolyl)-9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S-(3R*,6R*,7R*,9R*))- is 708.28 g/mol.
Where can I buy 2-Oxa-4,7,12-triazatridecan-13-oic acid, 1-(2-(dimethylamino)-4-thiazolyl)-9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S-(3R*,6R*,7R*,9R*))-?
You can request a quote for 2-Oxa-4,7,12-triazatridecan-13-oic acid, 1-(2-(dimethylamino)-4-thiazolyl)-9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S-(3R*,6R*,7R*,9R*))- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Oxa-4,7,12-triazatridecan-13-oic acid, 1-(2-(dimethylamino)-4-thiazolyl)-9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S-(3R*,6R*,7R*,9R*))-?
Yes, KEHONG BIO provides custom synthesis services for 2-Oxa-4,7,12-triazatridecan-13-oic acid, 1-(2-(dimethylamino)-4-thiazolyl)-9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S-(3R*,6R*,7R*,9R*))- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.