GWT

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

Created: 2018-10-12
Last modified:  2024-09-27

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Chemical Details

Formal Charge1
Atom Count109
Chiral Atom Count4
Bond Count112
Aromatic Bond Count6
2D diagram of GWT
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Chemical Component Summary

Name(2~{S})-~{N}-[(2~{S},3~{R})-1-(4-cyclohexylcyclohexyl)-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ium-4-ylethanoylamino)propanoyl]amino]propanamide
Systematic Name (OpenEye OEToolkits)(2~{S})-~{N}-[(2~{S},3~{R})-1-(4-cyclohexylcyclohexyl)-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ium-4-ylethanoylamino)propanoyl]amino]propanamide
FormulaC37 H61 N4 O7
Molecular Weight673.903
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[CH](C[CH]3CC[CH](CC3)C4CCCCC4)[CH](O)C(C)(C)O)cc1
SMILESOpenEye OEToolkits2.0.6CC(C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC(CC2CCC(CC2)C3CCCCC3)C(C(C)(C)O)O)NC(=O)C[NH+]4CCOCC4
Canonical SMILESCACTVS3.385 COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](C[C@H]3CC[C@@H](CC3)C4CCCCC4)[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](CC2CCC(CC2)C3CCCCC3)[C@H](C(C)(C)O)O)NC(=O)C[NH+]4CCOCC4
InChIInChI1.03 InChI=1S/C37H60N4O7/c1-25(38-33(42)24-41-18-20-48-21-19-41)35(44)40-32(23-27-12-16-30(47-4)17-13-27)36(45)39-31(34(43)37(2,3)46)22-26-10-14-29(15-11-26)28-8-6-5-7-9-28/h12-13,16-17,25-26,28-29,31-32,34,43,46H,5-11,14-15,18-24H2,1-4H3,(H,38,42)(H,39,45)(H,40,44)/p+1/t25-,26-,29-,31-,32-,34+/m0/s1
InChIKeyInChI1.03 NFVZHPQTUYEZDK-NNJWJGHISA-O