7YW

O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide

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

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Chemical Details

Formal Charge0
Atom Count86
Chiral Atom Count5
Bond Count87
Aromatic Bond Count6
2D diagram of 7YW
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Chemical Component Summary

NameO-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Systematic Name (OpenEye OEToolkits)(3-chlorophenyl)methyl ~{N}-[(2~{S},3~{R})-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-butan-2-yl]carbamate
FormulaC29 H45 Cl N4 O7
Molecular Weight597.143
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CC(C)(C)OC(C)C(NC(=O)OCc1cccc(Cl)c1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)CO
SMILESCACTVS3.385CC(C)C[CH](NC(=O)[CH](NC(=O)OCc1cccc(Cl)c1)[CH](C)OC(C)(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O
SMILESOpenEye OEToolkits2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OCc2cccc(c2)Cl
Canonical SMILESCACTVS3.385 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1cccc(Cl)c1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2cccc(c2)Cl)OC(C)(C)C
InChIInChI1.03 InChI=1S/C29H45ClN4O7/c1-17(2)12-23(26(37)32-22(15-35)14-20-10-11-31-25(20)36)33-27(38)24(18(3)41-29(4,5)6)34-28(39)40-16-19-8-7-9-21(30)13-19/h7-9,13,17-18,20,22-24,35H,10-12,14-16H2,1-6H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/t18-,20+,22+,23+,24+/m1/s1
InChIKeyInChI1.03 NCUGWYVGOAXURU-PQSFEVJCSA-N

Related Resource References

Resource NameReference
PubChem 164575871