2,4,7,12-Tetraazatridecan-13-oic acid, 1-(2-ethyl-4-oxazolyl)-10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (5S-(5R,8R,10R,11R))-

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Basic information

CAS: 165315-15-1
Standard SMILES: CCc1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)co1
InChIKey: MWULJCADXCDICM-UDRKEFQJSA-N
Molecular formula: C36H46N6O6S
Average molar mass: 690.9 g/mol
Monoisotopic mass: 690.31995438

Names & identifiers

Preferred name: 2,4,7,12-Tetraazatridecan-13-oic acid, 1-(2-ethyl-4-oxazolyl)-10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-
IUPAC: 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethyl-1,3-oxazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate

Names & synonyms

165315-15-12,4,7,12-Tetraazatridecan-13-oic acid, 1-(2-ethyl-4-oxazolyl)-10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-2,4,7,12-Tetraazatridecan-13-oic acid, 1-(2-ethyl-4-oxazolyl)-10-hydroxy-2-methyl-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, [5S-(5R*,8R*,10R*,11R*)]-SCHEMBL7095275DTXSID70167912N~2~-{[(2-Ethyl-1,3-oxazol-4-yl)methyl](methyl)carbamoyl}-N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-({[(1,3-thiazol-5-yl)methoxy]carbonyl}amino)hexan-2-yl]-L-valinamidethiazol-5-ylmethyl N-[(1S,2S,4S)-1-benzyl-4-[[(2S)-2-[[(2-ethyloxazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-2-hydroxy-5-phenyl-pentyl]carbamate

Database identifiers

CAS: 165315-15-1
PubChem CID: 482945
DTXSID: DTXSID70167912

Properties

Computed structural properties

XLogP: 5.1
Topological polar surface area: 187 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 9
Rotatable bonds: 18
Heavy atoms: 49
Formal charge: 0
Complexity: 1,010

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Compound notes

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