ISDA: 3dt0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 16U

IUPAC Name: N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide

Formal Charge: 0

Type: peptide-like

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)[C@@H]1CCCN1

InChI: InChI=1S/C12H16N2O/c15-12(11-7-4-8-13-11)14-9-10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2,(H,14,15)/t11-/m0/s1

InChI Key: WOXWRWOEURENTO-NSHDSACASA-N

Physiochemical Descriptor:

Formula: C18 H25 Cl N2 O2

Molecular weight: 336.856

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide
OpenEye OEToolkits	1.7.0	(2S)-N-[(3-chlorophenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc1cccc(Cl)c1)C2N(C(=O)CCC(C)C)CCC2
SMILES_CANONICAL	CACTVS	3.370	CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc2cccc(Cl)c2
SMILES	CACTVS	3.370	CC(C)CCC(=O)N1CCC[CH]1C(=O)NCc2cccc(Cl)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc2cccc(c2)Cl
SMILES	OpenEye OEToolkits	1.7.0	CC(C)CCC(=O)N1CCCC1C(=O)NCc2cccc(c2)Cl
InChI	InChI	1.03	InChI=1S/C18H25ClN2O2/c1-13(2)8-9-17(22)21-10-4-7-16(21)18(23)20-12-14-5-3-6-15(19)11-14/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKey	InChI	1.03	PQUULPKGCNPPBX-INIZCTEOSA-N

Chemical Database Mapping