(2S)-N-[(4-cyanophenyl)methyl]-1-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide

C27H32N4O3 — CID 141284747

IUPAC(2S)-N-[(4-cyanophenyl)methyl]-1-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide
SMILESCCC(C)C(NC(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C27H32N4O3/c1-3-19(2)25(30-24(32)16-20-8-5-4-6-9-20)27(34)31-15-7-10-23(31)26(33)29-18-22-13-11-21(17-28)12-14-22/h4-6,8-9,11-14,19,23,25H,3,7,10,15-16,18H2,1-2H3,(H,29,33)(H,30,32)/t19?,23-,25?/m0/s1
InChIKeyFRKCUXSNNRAKJV-VMQIMYIWSA-N
MW460.58 g/mol
LogP2.94
Rot. Bonds9

About (2S)-N-[(4-cyanophenyl)methyl]-1-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(4-cyanophenyl)methyl]-1-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 141284747) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is (2S)-N-[(4-cyanophenyl)methyl]-1-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-cyanophenyl)methyl]-1-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide
PubChem CID141284747
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name(2S)-N-[(4-cyanophenyl)methyl]-1-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide
SMILESCCC(C)C(NC(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C27H32N4O3/c1-3-19(2)25(30-24(32)16-20-8-5-4-6-9-20)27(34)31-15-7-10-23(31)26(33)29-18-22-13-11-21(17-28)12-14-22/h4-6,8-9,11-14,19,23,25H,3,7,10,15-16,18H2,1-2H3,(H,29,33)(H,30,32)/t19?,23-,25?/m0/s1
InChIKeyFRKCUXSNNRAKJV-VMQIMYIWSA-N
XLogP2.94
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(4-cyanophenyl)methyl]-1-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-cyanophenyl)methyl]-1-(2-hydroxy-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 22476149
ethyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53361915
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
N-benzyl-1-(2-cyclopropylpropanoyl)pyrrolidine-2-carboxamide
CID 110625860
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
(2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(propylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 58609618
(2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 53361810
2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 19947771
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
(2S)-1-N-benzyl-2-N-[(4-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468781
(2S)-N-[(2R)-2-cyanopropyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95765004
N-[(4-cyanophenyl)methyl]-1-(3-methylbutyl)piperidine-2-carboxamide
CID 173154239

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-cyanophenyl)methyl]-1-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-cyanophenyl)methyl]-1-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide (CID 141284747) is (2S)-N-[(4-cyanophenyl)methyl]-1-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-cyanophenyl)methyl]-1-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-cyanophenyl)methyl]-1-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide is CCC(C)C(NC(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of (2S)-N-[(4-cyanophenyl)methyl]-1-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide?
The InChIKey is FRKCUXSNNRAKJV-VMQIMYIWSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-3-19(2)25(30-24(32)16-20-8-5-4-6-9-20)27(34)31-15-7-10-23(31)26(33)29-18-22-13-11-21(17-28)12-14-22/h4-6,8-9,11-14,19,23,25H,3,7,10,15-16,18H2,1-2H3,(H,29,33)(H,30,32)/t19?,23-,25?/m0/s1.
What are the key properties of (2S)-N-[(4-cyanophenyl)methyl]-1-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(4-cyanophenyl)methyl]-1-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-cyanophenyl)methyl]-1-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 141284747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).