Structural Complex
Chemical ID: A1DFL
IUPAC Name: D-phenylalanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCCc1ccccc1)[C@@H]1CCCN1C(=O)CCc1ccccc1
InChI: InChI=1S/C22H26N2O2/c25-21(14-13-18-8-3-1-4-9-18)24-17-7-12-20(24)22(26)23-16-15-19-10-5-2-6-11-19/h1-6,8-11,20H,7,12-17H2,(H,23,26)/t20-/m0/s1
InChI Key: YPXOKPVBNDRCOK-FQEVSTJZSA-N
Physiochemical Descriptor:
Formula: C24 H30 Cl N3 O3
Molecular weight: 443.966
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 3
Rotatable Bonds: 11
Heavy Atoms: 31
Systematic name
Program Version Descriptor
ACDLabs 14.52 D-phenylalanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide
OpenEye OEToolkits 3.1.0.0 (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2~{S})-4-chloranyl-3-oxidanyl-1-phenyl-butan-2-yl]pyrrolidine-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(NC(Cc1ccccc1)C(O)CCl)C1CCCN1C(=O)C(N)Cc1ccccc1
InChI InChI 1.06 InChI=1S/C24H30ClN3O3/c25-16-22(29)20(15-18-10-5-2-6-11-18)27-23(30)21-12-7-13-28(21)24(31)19(26)14-17-8-3-1-4-9-17/h1-6,8-11,19-22,29H,7,12-16,26H2,(H,27,30)/t19-,20+,21+,22?/m1/s1
InChIKey InChI 1.06 IDLXMJSARQTDKU-ZPHWTRHBSA-N
SMILES_CANONICAL CACTVS 3.385 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CCl
SMILES CACTVS 3.385 N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](Cc3ccccc3)[CH](O)CCl
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)C[C@@H](C(CCl)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)CC(C(CCl)O)NC(=O)C2CCCN2C(=O)C(Cc3ccccc3)N
Feedback Form
Name
Email
Institute
Feedback