Structural Complex
Chemical ID: 70Y
IUPAC Name: (2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: N=C1NCCC(=O)N1Cc1cccc(N2C[C@@H](c3ccccc3)CC2=O)c1
InChI: InChI=1S/C21H22N4O2/c22-21-23-10-9-19(26)25(21)13-15-5-4-8-18(11-15)24-14-17(12-20(24)27)16-6-2-1-3-7-16/h1-8,11,17H,9-10,12-14H2,(H2,22,23)/t17-/m0/s1
InChI Key: LPXJRYHXUXTBGR-KRWDZBQOSA-N
Physiochemical Descriptor:
Formula: C25 H30 N4 O2
Molecular weight: 418.531
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 2
Rotatable Bonds: 8
Heavy Atoms: 31
Systematic name
Program Version Descriptor
ACDLabs 12.01 (2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one
OpenEye OEToolkits 1.9.2 (6S)-2-azanylidene-6-methyl-3-[[3-[(4R)-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]phenyl]methyl]-6-propan-2-yl-1,3-diazinan-4-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C4N(c1cc(ccc1)CN2C(=[N@H])NC(CC2=O)(C)C(C)C)CC(c3ccccc3)C4
InChI InChI 1.03 InChI=1S/C25H30N4O2/c1-17(2)25(3)14-23(31)29(24(26)27-25)15-18-8-7-11-21(12-18)28-16-20(13-22(28)30)19-9-5-4-6-10-19/h4-12,17,20H,13-16H2,1-3H3,(H2,26,27)/t20-,25-/m0/s1
InChIKey InChI 1.03 VBYHYTJHKFQNCE-CPJSRVTESA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)N3C[C@H](CC3=O)c4ccccc4)C(=N)N1
SMILES CACTVS 3.385 CC(C)[C]1(C)CC(=O)N(Cc2cccc(c2)N3C[CH](CC3=O)c4ccccc4)C(=N)N1
SMILES_CANONICAL OpenEye OEToolkits 1.9.2 [H]/N=C\1/N[C@](CC(=O)N1Cc2cccc(c2)N3C[C@H](CC3=O)c4ccccc4)(C)C(C)C
SMILES OpenEye OEToolkits 1.9.2 CC(C)C1(CC(=O)N(C(=N)N1)Cc2cccc(c2)N3CC(CC3=O)c4ccccc4)C
Chemical Database Mapping
Database Reference ID
PubChem 71738915
ZINC ZINC000148377428
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