Structural Complex
Chemical ID: A1CYV
IUPAC Name: {1-[(3S)-4-({4-[(2-methylphenyl)carbamamido]phenyl}acetyl)morpholine-3-carbonyl]piperidin-4-yl}acetic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccccc1)Nc1ccc(CC(=O)N2CCOC[C@H]2C(=O)N2CCCCC2)cc1
InChI: InChI=1S/C25H30N4O4/c30-23(29-15-16-33-18-22(29)24(31)28-13-5-2-6-14-28)17-19-9-11-21(12-10-19)27-25(32)26-20-7-3-1-4-8-20/h1,3-4,7-12,22H,2,5-6,13-18H2,(H2,26,27,32)/t22-/m0/s1
InChI Key: YBIMWJAJDZMJDS-QFIPXVFZSA-N
Physiochemical Descriptor:
Formula: C28 H34 N4 O6
Molecular weight: 522.593
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 8
Heavy Atoms: 38
Systematic name
Program Version Descriptor
ACDLabs 14.52 {1-[(3S)-4-({4-[(2-methylphenyl)carbamamido]phenyl}acetyl)morpholine-3-carbonyl]piperidin-4-yl}acetic acid
OpenEye OEToolkits 3.1.0.0 2-[1-[(3~{S})-4-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]ethanoyl]morpholin-3-yl]carbonylpiperidin-4-yl]ethanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(Cc1ccc(NC(=O)Nc2ccccc2C)cc1)N1CCOCC1C(=O)N1CCC(CC(=O)O)CC1
InChI InChI 1.06 InChI=1S/C28H34N4O6/c1-19-4-2-3-5-23(19)30-28(37)29-22-8-6-20(7-9-22)16-25(33)32-14-15-38-18-24(32)27(36)31-12-10-21(11-13-31)17-26(34)35/h2-9,21,24H,10-18H2,1H3,(H,34,35)(H2,29,30,37)/t24-/m0/s1
InChIKey InChI 1.06 ITXAAOWFOURIHK-DEOSSOPVSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1ccccc1NC(=O)Nc2ccc(CC(=O)N3CCOC[C@H]3C(=O)N4CCC(CC4)CC(O)=O)cc2
SMILES CACTVS 3.385 Cc1ccccc1NC(=O)Nc2ccc(CC(=O)N3CCOC[CH]3C(=O)N4CCC(CC4)CC(O)=O)cc2
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1ccccc1NC(=O)Nc2ccc(cc2)CC(=O)N3CCOC[C@H]3C(=O)N4CCC(CC4)CC(=O)O
SMILES OpenEye OEToolkits 3.1.0.0 Cc1ccccc1NC(=O)Nc2ccc(cc2)CC(=O)N3CCOCC3C(=O)N4CCC(CC4)CC(=O)O
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