7XK

N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-2-cyclopropylacetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide

Created: 2021-08-23
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count77
Chiral Atom Count4
Bond Count79
Aromatic Bond Count6
2D diagram of 7XK
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Chemical Component Summary

NameN~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-2-cyclopropylacetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
Systematic Name (OpenEye OEToolkits)(phenylmethyl) ~{N}-[(1~{S})-1-cyclopropyl-2-[[(2~{S})-4,4-dimethyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-oxidanylidene-ethyl]carbamate
FormulaC27 H40 N4 O6
Molecular Weight516.63
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(OCc1ccccc1)NC(C1CC1)C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO
SMILESCACTVS3.385CC(C)(C)C[CH](NC(=O)[CH](NC(=O)OCc1ccccc1)C2CC2)C(=O)N[CH](CO)C[CH]3CCNC3=O
SMILESOpenEye OEToolkits2.0.7CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C(C2CC2)NC(=O)OCc3ccccc3
Canonical SMILESCACTVS3.385 CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C2CC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)[C@H](C2CC2)NC(=O)OCc3ccccc3
InChIInChI1.03 InChI=1S/C27H40N4O6/c1-27(2,3)14-21(24(34)29-20(15-32)13-19-11-12-28-23(19)33)30-25(35)22(18-9-10-18)31-26(36)37-16-17-7-5-4-6-8-17/h4-8,18-22,32H,9-16H2,1-3H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t19-,20-,21-,22-/m0/s1
InChIKeyInChI1.03 CGQZXXIEHUKDIH-CMOCDZPBSA-N

Related Resource References

Resource NameReference
PubChem 164575865