M67

(2S)-N-(4-CARBAMIMIDOYLBENZYL)-1-[(2R)-2-CYCLOHEXYL-2-{[2-OXO-2-(PROPYLAMINO)ETHYL]AMINO}ACETYL]AZETIDINE-2-CARBOXAMIDE

Created: 2012-09-14
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count2
Bond Count74
Aromatic Bond Count6
2D diagram of M67
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Chemical Component Summary

Name(2S)-N-(4-CARBAMIMIDOYLBENZYL)-1-[(2R)-2-CYCLOHEXYL-2-{[2-OXO-2-(PROPYLAMINO)ETHYL]AMINO}ACETYL]AZETIDINE-2-CARBOXAMIDE
Systematic Name (OpenEye OEToolkits)(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-oxidanylidene-2-(propylamino)ethyl]amino]ethanoyl]azetidine-2-carboxamide
FormulaC25 H38 N6 O3
Molecular Weight470.608
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NCC(=O)NCCC)C2CCCCC2)CC3
SMILESCACTVS3.385CCCNC(=O)CN[CH](C1CCCCC1)C(=O)N2CC[CH]2C(=O)NCc3ccc(cc3)C(N)=N
SMILESOpenEye OEToolkits1.9.2CCCNC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NCc3ccc(cc3)C(=N)N
Canonical SMILESCACTVS3.385 CCCNC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N
Canonical SMILESOpenEye OEToolkits1.9.2 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCN2C(=O)[C@@H](C3CCCCC3)NCC(=O)NCCC)\N
InChIInChI1.03 InChI=1S/C25H38N6O3/c1-2-13-28-21(32)16-29-22(18-6-4-3-5-7-18)25(34)31-14-12-20(31)24(33)30-15-17-8-10-19(11-9-17)23(26)27/h8-11,18,20,22,29H,2-7,12-16H2,1H3,(H3,26,27)(H,28,32)(H,30,33)/t20-,22+/m0/s1
InChIKeyInChI1.03 YEOMROVWVBLQCS-RBBKRZOGSA-N

Related Resource References

Resource NameReference
PubChem 70680436