Structural Complex
Chemical ID: A1CYS
IUPAC Name: (4-{[(2S)-1-({4-[(2-methylphenyl)carbamamido]phenyl}acetyl)pyrrolidin-2-yl]methyl}piperazin-1-yl)acetic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccccc1)Nc1ccc(CC(=O)N2CCC[C@H]2CN2CCNCC2)cc1
InChI: InChI=1S/C24H31N5O2/c30-23(29-14-4-7-22(29)18-28-15-12-25-13-16-28)17-19-8-10-21(11-9-19)27-24(31)26-20-5-2-1-3-6-20/h1-3,5-6,8-11,22,25H,4,7,12-18H2,(H2,26,27,31)/t22-/m0/s1
InChI Key: MEEQDYPSQBJNCT-QFIPXVFZSA-N
Physiochemical Descriptor:
Formula: C27 H35 N5 O4
Molecular weight: 493.598
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 9
Heavy Atoms: 36
Systematic name
Program Version Descriptor
ACDLabs 14.52 (4-{[(2S)-1-({4-[(2-methylphenyl)carbamamido]phenyl}acetyl)pyrrolidin-2-yl]methyl}piperazin-1-yl)acetic acid
OpenEye OEToolkits 3.1.0.0 2-[4-[[(2~{S})-1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]ethanoyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]ethanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Cc1ccccc1NC(=O)Nc1ccc(cc1)CC(=O)N1CCCC1CN1CCN(CC1)CC(=O)O
InChI InChI 1.06 InChI=1S/C27H35N5O4/c1-20-5-2-3-7-24(20)29-27(36)28-22-10-8-21(9-11-22)17-25(33)32-12-4-6-23(32)18-30-13-15-31(16-14-30)19-26(34)35/h2-3,5,7-11,23H,4,6,12-19H2,1H3,(H,34,35)(H2,28,29,36)/t23-/m0/s1
InChIKey InChI 1.06 AUNZHLFQXIZEJK-QHCPKHFHSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1ccccc1NC(=O)Nc2ccc(CC(=O)N3CCC[C@H]3CN4CCN(CC4)CC(O)=O)cc2
SMILES CACTVS 3.385 Cc1ccccc1NC(=O)Nc2ccc(CC(=O)N3CCC[CH]3CN4CCN(CC4)CC(O)=O)cc2
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1ccccc1NC(=O)Nc2ccc(cc2)CC(=O)N3CCC[C@H]3CN4CCN(CC4)CC(=O)O
SMILES OpenEye OEToolkits 3.1.0.0 Cc1ccccc1NC(=O)Nc2ccc(cc2)CC(=O)N3CCCC3CN4CCN(CC4)CC(=O)O
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