ISDA: 3SI3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: B03

IUPAC Name: D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide

Formal Charge: 0

Type: peptide-like

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccn1)[C@@H]1CCCN1C(=O)CCc1ccccc1

InChI: InChI=1S/C20H23N3O2/c24-19(12-11-16-7-2-1-3-8-16)23-14-6-10-18(23)20(25)22-15-17-9-4-5-13-21-17/h1-5,7-9,13,18H,6,10-12,14-15H2,(H,22,25)/t18-/m0/s1

InChI Key: JSLDURPPWANZJX-SFHVURJKSA-N

Physiochemical Descriptor:

Formula: C20 H24 N4 O2

Molecular weight: 352.430

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide
OpenEye OEToolkits	1.7.2	(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc1ncccc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChI	InChI	1.03	InChI=1S/C20H24N4O2/c21-17(13-15-7-2-1-3-8-15)20(26)24-12-6-10-18(24)19(25)23-14-16-9-4-5-11-22-16/h1-5,7-9,11,17-18H,6,10,12-14,21H2,(H,23,25)/t17-,18+/m1/s1
InChIKey	InChI	1.03	BUZZZPBDSHVEFR-MSOLQXFVSA-N
SMILES_CANONICAL	CACTVS	3.370	N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccccn3
SMILES	CACTVS	3.370	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccccn3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccccn3)N
SMILES	OpenEye OEToolkits	1.7.2	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccccn3)N

Chemical Database Mapping

Database	Reference ID
PubChem	57336488
ZINC	ZINC000098208687

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