8ZI

(1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

Created: 2021-10-04
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count86
Chiral Atom Count7
Bond Count88
Aromatic Bond Count0
2D diagram of 8ZI
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Chemical Component Summary

Name(1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Systematic Name (OpenEye OEToolkits)(1~{R},2~{S},5~{S})-~{N}-[(2~{S},3~{R})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-[(2~{S})-2-(3,3-dimethylbutanoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
FormulaC28 H47 N5 O6
Molecular Weight549.703
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(N)=O)N(CC21)C(=O)C(NC(=O)CC(C)(C)C)C(C)(C)C
SMILESCACTVS3.385CC(C)(C)CC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C2(C)C)C(C)(C)C
SMILESOpenEye OEToolkits2.0.7CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)CC(C)(C)C)C(=O)NC(CC3CCNC3=O)C(C(=O)N)O)C
Canonical SMILESCACTVS3.385 CC(C)(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(N)=O)C2(C)C)C(C)(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)N)O)C
InChIInChI1.03 InChI=1S/C28H47N5O6/c1-26(2,3)12-17(34)32-21(27(4,5)6)25(39)33-13-15-18(28(15,7)8)19(33)24(38)31-16(20(35)22(29)36)11-14-9-10-30-23(14)37/h14-16,18-21,35H,9-13H2,1-8H3,(H2,29,36)(H,30,37)(H,31,38)(H,32,34)/t14-,15-,16-,18-,19-,20+,21+/m0/s1
InChIKeyInChI1.03 AQCHRJCCMXXILC-CMBJTQIYSA-N

Related Resource References

Resource NameReference
PubChem 165368435