HQM

(1R,2S)-2-(4-[cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid

Created: 2018-07-17
Last modified:  2018-11-14

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count2
Bond Count74
Aromatic Bond Count12
2D diagram of HQM
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Chemical Component Summary

Name(1R,2S)-2-(4-[cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)(1~{R},2~{S})-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
FormulaC28 H37 N3 O3
Molecular Weight463.612
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CC(C)CN(C1CCCCC1)c3c(cc(C2C(C2)C(O)=O)cc3)NC(=O)Nc4ccc(cc4)C
SMILESCACTVS3.385CC(C)CN(C1CCCCC1)c2ccc(cc2NC(=O)Nc3ccc(C)cc3)[CH]4C[CH]4C(O)=O
SMILESOpenEye OEToolkits2.0.6Cc1ccc(cc1)NC(=O)Nc2cc(ccc2N(CC(C)C)C3CCCCC3)C4CC4C(=O)O
Canonical SMILESCACTVS3.385 CC(C)CN(C1CCCCC1)c2ccc(cc2NC(=O)Nc3ccc(C)cc3)[C@H]4C[C@H]4C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1ccc(cc1)NC(=O)Nc2cc(ccc2N(CC(C)C)C3CCCCC3)[C@H]4C[C@H]4C(=O)O
InChIInChI1.03 InChI=1S/C28H37N3O3/c1-18(2)17-31(22-7-5-4-6-8-22)26-14-11-20(23-16-24(23)27(32)33)15-25(26)30-28(34)29-21-12-9-19(3)10-13-21/h9-15,18,22-24H,4-8,16-17H2,1-3H3,(H,32,33)(H2,29,30,34)/t23-,24-/m1/s1
InChIKeyInChI1.03 AHNMZQOTEVUTJH-DNQXCXABSA-N

Related Resource References

Resource NameReference
PubChem 118684055