ISDA: 9ZAW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C1C

IUPAC Name: (3S)-1-[(Z)-iminomethyl]-N-({(1P)-3'-[(prop-2-yn-1-yl)carbamoyl][1,1'-biphenyl]-3-yl}methyl)pyrrolidine-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1cccc(-c2ccccc2)c1)[C@H]1CCNC1

InChI: InChI=1S/C18H20N2O/c21-18(17-9-10-19-13-17)20-12-14-5-4-8-16(11-14)15-6-2-1-3-7-15/h1-8,11,17,19H,9-10,12-13H2,(H,20,21)/t17-/m0/s1

InChI Key: OXRCTHSKIULYFV-KRWDZBQOSA-N

Physiochemical Descriptor:

Formula: C23 H24 N4 O2

Molecular weight: 388.462

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3S)-1-[(Z)-iminomethyl]-N-({(1P)-3'-[(prop-2-yn-1-yl)carbamoyl][1,1'-biphenyl]-3-yl}methyl)pyrrolidine-3-carboxamide
OpenEye OEToolkits	3.1.0.0	(3~{S})-1-(iminomethyl)-~{N}-[[3-[3-(prop-2-ynylcarbamoyl)phenyl]phenyl]methyl]pyrrolidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(NCc1cccc(c1)c1cccc(c1)C(=O)NCC#C)C1CCN(C=N)C1
InChI	InChI	1.06	InChI=1S/C23H24N4O2/c1-2-10-25-22(28)20-8-4-7-19(13-20)18-6-3-5-17(12-18)14-26-23(29)21-9-11-27(15-21)16-24/h1,3-8,12-13,16,21,24H,9-11,14-15H2,(H,25,28)(H,26,29)/b24-16-/t21-/m0/s1
InChIKey	InChI	1.06	AAVDMEIJADHNOM-MVUTXWCHSA-N
SMILES_CANONICAL	CACTVS	3.385	N=CN1CC[C@@H](C1)C(=O)NCc2cccc(c2)c3cccc(c3)C(=O)NCC#C
SMILES	CACTVS	3.385	N=CN1CC[CH](C1)C(=O)NCc2cccc(c2)c3cccc(c3)C(=O)NCC#C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[H]/N=C\N1CC[C@@H](C1)C(=O)NCc2cccc(c2)c3cccc(c3)C(=O)NCC#C
SMILES	OpenEye OEToolkits	3.1.0.0	C#CCNC(=O)c1cccc(c1)c2cccc(c2)CNC(=O)C3CCN(C3)C=N