4MC

(Z)-N-(5-GUANIDINO-1-OXO-1-(5-PHENYL-1-(PHENYLSULFONYL)PENT-1-EN-3-YLAMINO)PENTAN-2-YL)-4-METHYLPIPERAZINE-1-CARBOXAMID E

Created:2007-03-21
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count82
Chiral Atom Count2
Bond Count84
Aromatic Bond Count12
2D diagram of 4MC

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Chemical Component Summary

Name(Z)-N-(5-GUANIDINO-1-OXO-1-(5-PHENYL-1-(PHENYLSULFONYL)PENT-1-EN-3-YLAMINO)PENTAN-2-YL)-4-METHYLPIPERAZINE-1-CARBOXAMID E
Synonyms4-METHYL-PIPERAZINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PHENETHYLALLYLCARBAMOYL)-4-GUANIDINO-BUTYL]-AMIDE
Systematic Name (OpenEye OEToolkits)N-[(2S)-5-carbamimidamido-1-oxo-1-[[(3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino]pentan-2-yl]-4-methyl-piperazine-1-carboxamide
FormulaC29 H41 N7 O4 S
Molecular Weight583.745
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(N1CCN(C)CC1)NC(C(=O)NC(/C=C/S(=O)(=O)c2ccccc2)CCc3ccccc3)CCCNC(=[N@H])N
SMILESCACTVS3.341CN1CCN(CC1)C(=O)N[CH](CCCNC(N)=N)C(=O)N[CH](CCc2ccccc2)C=C[S](=O)(=O)c3ccccc3
SMILESOpenEye OEToolkits1.5.0[H]N=C(N)NCCCC(C(=O)NC(CCc1ccccc1)C=CS(=O)(=O)c2ccccc2)NC(=O)N3CCN(CC3)C
Canonical SMILESCACTVS3.341 CN1CCN(CC1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCc2ccccc2)/C=C/[S](=O)(=O)c3ccccc3
Canonical SMILESOpenEye OEToolkits1.5.0 [H]/N=C(\N)/NCCC[C@@H](C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c2ccccc2)NC(=O)N3CCN(CC3)C
InChIInChI1.03 InChI=1S/C29H41N7O4S/c1-35-18-20-36(21-19-35)29(38)34-26(13-8-17-32-28(30)31)27(37)33-24(15-14-23-9-4-2-5-10-23)16-22-41(39,40)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26H,8,13-15,17-21H2,1H3,(H,33,37)(H,34,38)(H4,30,31,32)/b22-16+/t24-,26-/m0/s1
InChIKeyInChI1.03 QLVPCZICLZOVOF-GQCXWPLSSA-N

Related Resource References

Resource NameReference
PubChem 25028695
ChEMBL CHEMBL1230301