GT8

(2~{S})-~{N}-[(3~{S},4~{R})-1-cyclohexyl-5-methyl-4,5-bis(oxidanyl)hexan-3-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide

Created: 2018-10-09
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count95
Chiral Atom Count4
Bond Count97
Aromatic Bond Count6
2D diagram of GT8
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Chemical Component Summary

Name(2~{S})-~{N}-[(3~{S},4~{R})-1-cyclohexyl-5-methyl-4,5-bis(oxidanyl)hexan-3-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
Systematic Name (OpenEye OEToolkits)(2~{S})-~{N}-[(3~{S},4~{R})-1-cyclohexyl-5-methyl-4,5-bis(oxidanyl)hexan-3-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
FormulaC32 H52 N4 O7
Molecular Weight604.778
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](CCC3CCCCC3)[CH](O)C(C)(C)O)cc1
SMILESOpenEye OEToolkits2.0.6CC(C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC(CCC2CCCCC2)C(C(C)(C)O)O)NC(=O)CN3CCOCC3
Canonical SMILESCACTVS3.385 COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CCC3CCCCC3)[C@@H](O)C(C)(C)O)cc1
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H](CCC2CCCCC2)[C@H](C(C)(C)O)O)NC(=O)CN3CCOCC3
InChIInChI1.03 InChI=1S/C32H52N4O7/c1-22(33-28(37)21-36-16-18-43-19-17-36)30(39)35-27(20-24-10-13-25(42-4)14-11-24)31(40)34-26(29(38)32(2,3)41)15-12-23-8-6-5-7-9-23/h10-11,13-14,22-23,26-27,29,38,41H,5-9,12,15-21H2,1-4H3,(H,33,37)(H,34,40)(H,35,39)/t22-,26-,27-,29+/m0/s1
InChIKeyInChI1.03 NHSACZPZCKLMNP-WDDJKNHOSA-N

Related Resource References

Resource NameReference
PubChem 137349456