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2,7,10,12-Tetraazatetradecanoic acid, 12-((2-cyclopentyl-4-thiazolyl)methyl)-4-hydroxy-9-(1-methylethyl)-8,11-dioxo-3,6-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S-(3R*,4R*,6R*,9R*))-

HCID 482963
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Basic information

CAS
165315-33-3
Standard SMILES
CCN(Cc1csc(C2CCCC2)n1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(C)C
InChIKey
FQUCVUSATYMWLJ-SNZVYYTPSA-N
Molecular formula
C40H52N6O5S2
Average molar mass
761 g/mol
Monoisotopic mass
760.34406113

Names & identifiers

Preferred name
2,7,10,12-Tetraazatetradecanoic acid, 12-((2-cyclopentyl-4-thiazolyl)methyl)-4-hydroxy-9-(1-methylethyl)-8,11-dioxo-3,6-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S-(3R*,4R*,6R*,9R*))-
IUPAC
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-cyclopentyl-1,3-thiazol-4-yl)methyl-ethylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate

Names & synonyms

165315-33-32,7,10,12-Tetraazatetradecanoic acid, 12-((2-cyclopentyl-4-thiazolyl)methyl)-4-hydroxy-9-(1-methylethyl)-8,11-dioxo-3,6-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S-(3R*,4R*,6R*,9R*))-2,7,10,12-Tetraazatetradecanoic acid, 12-[(2-cyclopentyl-4-thiazolyl)methyl]-4-hydroxy-9-(1-methylethyl)-8,11-dioxo-3,6-bis(phenylmethyl)-, 5-thiazolylmethyl ester, [3S-(3R*,4R*,6R*,9R*)]-SCHEMBL7186633DTXSID80167928N~2~-{[(2-Cyclopentyl-1,3-thiazol-4-yl)methyl](ethyl)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-cyclopentylthiazol-4-yl)methyl-ethyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-2-hydroxy-5-phenyl-pentyl]carbamate

Database identifiers

CAS
165315-33-3
PubChem CID
482963
DTXSID
DTXSID80167928

Properties

Computed structural properties

XLogP
6.9
Topological polar surface area
202 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
9
Rotatable bonds
19
Heavy atoms
53
Formal charge
0
Complexity
1,120

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