Structural Complex
Chemical ID: 316
IUPAC Name: N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N[C@@H](Cc1ccccc1)C[C@@H]1NCCN(Cc2ccccc2)C1=O)c1ccccc1
InChI: InChI=1S/C27H29N3O2/c31-26(23-14-8-3-9-15-23)29-24(18-21-10-4-1-5-11-21)19-25-27(32)30(17-16-28-25)20-22-12-6-2-7-13-22/h1-15,24-25,28H,16-20H2,(H,29,31)/t24-,25-/m0/s1
InChI Key: PTAIKHADXCQYSP-DQEYMECFSA-N
Physiochemical Descriptor:
Formula: C35 H42 F2 N4 O4
Molecular weight: 620.729
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 3
Rotatable Bonds: 17
Heavy Atoms: 45
Systematic name
Program Version Descriptor
ACDLabs 10.04 N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
OpenEye OEToolkits 1.5.0 N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2S)-3-oxo-4-(phenylmethyl)piperazin-2-yl]propan-2-yl]-5-methyl-N',N'-dipropyl-benzene-1,3-dicarboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 10.04 O=C(N(CCC)CCC)c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4C(=O)N(Cc3ccccc3)CCN4
SMILES_CANONICAL CACTVS 3.341 CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]3NCCN(Cc4ccccc4)C3=O
SMILES CACTVS 3.341 CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)[CH]3NCCN(Cc4ccccc4)C3=O
SMILES_CANONICAL OpenEye OEToolkits 1.5.0 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2cc(cc(c2)F)F)[C@@H]([C@H]3C(=O)N(CCN3)Cc4ccccc4)O)C
SMILES OpenEye OEToolkits 1.5.0 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(cc(c2)F)F)C(C3C(=O)N(CCN3)Cc4ccccc4)O)C
InChI InChI 1.03 InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/t30-,31-,32-/m0/s1
InChIKey InChI 1.03 XKXGRRZAMDHVGR-CPCREDONSA-N
Chemical Database Mapping
Database Reference ID
PubChem 24808497
ZINC ZINC000024975929
SureChEMBL SCHEMBL12854796
Feedback Form
Name
Email
Institute
Feedback