LUV

(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4- d]imidazolidin-4-yl]-N-{2-[(2,6- diphenylphenyl)formamido]ethyl}pentanamide

Created:2014-02-06
Last modified:  2014-08-06

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Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count3
Bond Count77
Aromatic Bond Count18
2D diagram of LUV
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Chemical Component Summary

Name(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4- d]imidazolidin-4-yl]-N-{2-[(2,6- diphenylphenyl)formamido]ethyl}pentanamide
Systematic Name (OpenEye OEToolkits)N-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-2,6-diphenyl-benzamide
FormulaC31 H34 N4 O3 S
Molecular Weight542.692
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC2C(SCC2N1)CCCCC(=O)NCCNC(=O)c5c(c3ccccc3)cccc5c4ccccc4
SMILESCACTVS3.385O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCNC(=O)c3c(cccc3c4ccccc4)c5ccccc5
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)c2cccc(c2C(=O)NCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4)c5ccccc5
Canonical SMILESCACTVS3.385 O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNC(=O)c3c(cccc3c4ccccc4)c5ccccc5
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)c2cccc(c2C(=O)NCCNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)c5ccccc5
InChIInChI1.03 InChI=1S/C31H34N4O3S/c36-27(17-8-7-16-26-29-25(20-39-26)34-31(38)35-29)32-18-19-33-30(37)28-23(21-10-3-1-4-11-21)14-9-15-24(28)22-12-5-2-6-13-22/h1-6,9-15,25-26,29H,7-8,16-20H2,(H,32,36)(H,33,37)(H2,34,35,38)/t25-,26-,29-/m0/s1
InChIKeyInChI1.03 HDCOHCMVDIFBPR-ZEZDXWPOSA-N

Related Resource References

Resource NameReference
PubChem 76871877