GTW

~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide

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

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Chemical Details

Formal Charge0
Atom Count93
Chiral Atom Count3
Bond Count95
Aromatic Bond Count11
2D diagram of GTW
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Chemical Component Summary

Name~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
FormulaC32 H49 N5 O5 S2
Molecular Weight647.892
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)C[CH](NC(=O)c1sc(C)nc1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CC[S](C)(=O)=O)Cc3ccc(CN)cc3
SMILESOpenEye OEToolkits2.0.6Cc1ncc(s1)C(=O)NC(CC(C)C)C(=O)NC(CC2CCCCC2)C(=O)NC(CCS(=O)(=O)C)Cc3ccc(cc3)CN
Canonical SMILESCACTVS3.385 CC(C)C[C@H](NC(=O)c1sc(C)nc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CC[S](C)(=O)=O)Cc3ccc(CN)cc3
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1ncc(s1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CCS(=O)(=O)C)Cc3ccc(cc3)CN
InChIInChI1.03 InChI=1S/C32H49N5O5S2/c1-21(2)16-27(37-32(40)29-20-34-22(3)43-29)31(39)36-28(18-23-8-6-5-7-9-23)30(38)35-26(14-15-44(4,41)42)17-24-10-12-25(19-33)13-11-24/h10-13,20-21,23,26-28H,5-9,14-19,33H2,1-4H3,(H,35,38)(H,36,39)(H,37,40)/t26-,27+,28+/m1/s1
InChIKeyInChI1.03 ZGJWOTGESBPCTA-PKTNWEFCSA-N

Related Resource References

Resource NameReference
PubChem 137349457