2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-thiazolylmethyl ester, (5S-(5R,8R,9R,11R))-

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Basic information

CAS: 165315-04-8
Standard SMILES: CC(C)[C@H](NC(=O)OCc1csc(N2CCCC2)n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChIKey: QACOFOKKLHXNBW-XGKFQTDJSA-N
Molecular formula: C37H46N6O6S2
Average molar mass: 734.9 g/mol
Monoisotopic mass: 734.29202556

Names & identifiers

Preferred name: 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-thiazolylmethyl ester, (5S-(5R*,8R*,9R*,11R*))-
IUPAC: (2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

Names & synonyms

165315-04-82-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-(1-pyrrolidinyl)-4-thiazolyl)-, 5-thiazolylmethyl ester, (5S-(5R*,8R*,9R*,11R*))-2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-[2-(1-pyrrolidinyl)-4-thiazolyl]-, 5-thiazolylmethyl ester, [5S-(5R*,8R*,9R*,11R*)]-SCHEMBL7181220DTXSID40167904N-[(2S,3S,5S)-3-Hydroxy-1,6-diphenyl-5-({[(1,3-thiazol-5-yl)methoxy]carbonyl}amino)hexan-2-yl]-N~2~-({[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methoxy}carbonyl)-L-valinamidethiazol-5-ylmethyl N-[(1S,3S,4S)-1-benzyl-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-pyrrolidin-1-ylthiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-5-phenyl-pentyl]carbamate

Database identifiers

CAS: 165315-04-8
PubChem CID: 482935
DTXSID: DTXSID40167904

Properties

Computed structural properties

XLogP: 6.2
Topological polar surface area: 211 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 11
Rotatable bonds: 19
Heavy atoms: 51
Formal charge: 0
Complexity: 1,070

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Compound notes

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