2-Oxa-4,7,12-triazatridecan-13-oic acid, 10-hydroxy-5-(1-methylethyl)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (5S-(5R,8R,10R,11R))-

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Basic information

CAS: 165314-95-4
Standard SMILES: CC(C)c1nc(COC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
InChIKey: LWEDRXANGGMBEW-QJANCWQKSA-N
Molecular formula: C36H45N5O6S2
Average molar mass: 707.9 g/mol
Monoisotopic mass: 707.28112652

Names & identifiers

Preferred name: 2-Oxa-4,7,12-triazatridecan-13-oic acid, 10-hydroxy-5-(1-methylethyl)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-
IUPAC: (2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

Names & synonyms

165314-95-42-Oxa-4,7,12-triazatridecan-13-oic acid, 10-hydroxy-5-(1-methylethyl)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-2-Oxa-4,7,12-triazatridecan-13-oic acid, 10-hydroxy-5-(1-methylethyl)-1-[2-(1-methylethyl)-4-thiazolyl]-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, [5S-(5R*,8R*,10R*,11R*)]-SCHEMBL7179463DTXSID90167898N-[(2S,4S,5S)-4-Hydroxy-1,6-diphenyl-5-({[(1,3-thiazol-5-yl)methoxy]carbonyl}amino)hexan-2-yl]-N~2~-({[2-(propan-2-yl)-1,3-thiazol-4-yl]methoxy}carbonyl)-L-valinamidethiazol-5-ylmethyl N-[(1S,2S,4S)-1-benzyl-2-hydroxy-4-[[(2S)-2-[(2-isopropylthiazol-4-yl)methoxycarbonylamino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate

Database identifiers

CAS: 165314-95-4
PubChem CID: 482969
DTXSID: DTXSID90167898

Properties

Computed structural properties

XLogP: 6.4
Topological polar surface area: 208 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 10
Rotatable bonds: 19
Heavy atoms: 49
Formal charge: 0
Complexity: 1,010

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