2P6

(2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile

Created:	2012-03-15
Last modified:	2025-09-12

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	2
Bond Count	54
Aromatic Bond Count	6

2D diagram of 2P6

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Chemical Component Summary
Name	(2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile
Synonyms	KYP-2047, bound form
Systematic Name (OpenEye OEToolkits)	1-[(2~{S})-2-[(2~{S})-2-(iminomethyl)pyrrolidin-1-yl]carbonylpyrrolidin-1-yl]-4-phenyl-butan-1-one
Formula	C₂₀ H₂₇ N₃ O₂
Molecular Weight	341.447
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1C(C#N)CCC1)C3N(C(=O)CCCc2ccccc2)CCC3
SMILES	CACTVS	3.385	N=C[CH]1CCCN1C(=O)[CH]2CCCN2C(=O)CCCc3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCCC(=O)N2CCCC2C(=O)N3CCCC3C=N
Canonical SMILES	CACTVS	3.385	N=C[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)CCCc3ccccc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C=N
InChI	InChI	1.06	InChI=1S/C20H27N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,15,17-18,21H,4-6,9-14H2/t17-,18-/m0/s1
InChIKey	InChI	1.06	MAUJRADQMIFDJN-ROUUACIJSA-N

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