N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide

C29H40N4O2 — CID 165163474

IUPACN-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide
SMILESNCc1ccc(CNC(=O)C2CC(C3CCCCC3)CN2C(=O)C(N)CCc2ccccc2)cc1
InChIInChI=1S/C29H40N4O2/c30-18-22-11-13-23(14-12-22)19-32-28(34)27-17-25(24-9-5-2-6-10-24)20-33(27)29(35)26(31)16-15-21-7-3-1-4-8-21/h1,3-4,7-8,11-14,24-27H,2,5-6,9-10,15-20,30-31H2,(H,32,34)
InChIKeyFHGFMELXSSAAAU-UHFFFAOYSA-N
MW476.67 g/mol
LogP3.52
Rot. Bonds9

About N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide (PubChem CID 165163474) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide
PubChem CID165163474
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide
SMILESNCc1ccc(CNC(=O)C2CC(C3CCCCC3)CN2C(=O)C(N)CCc2ccccc2)cc1
InChIInChI=1S/C29H40N4O2/c30-18-22-11-13-23(14-12-22)19-32-28(34)27-17-25(24-9-5-2-6-10-24)20-33(27)29(35)26(31)16-15-21-7-3-1-4-8-21/h1,3-4,7-8,11-14,24-27H,2,5-6,9-10,15-20,30-31H2,(H,32,34)
InChIKeyFHGFMELXSSAAAU-UHFFFAOYSA-N
XLogP3.52
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-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

(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide
CID 155757082
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide
CID 167175919
(2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid
CID 175083881
N-[[4-(aminomethyl)phenyl]methyl]-1-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 139554264
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 139553928
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-[2-(2-phenylethyl)but-3-enoyl]pyrrolidine-2-carboxamide
CID 139553479
(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide
CID 156751054
(2S)-N-[[2-(aminomethyl)-1,3-thiazol-5-yl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 165163433
(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175811485
(2S)-1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-2-carboxylic acid
CID 104984557
4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 163447079
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-cyano-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide
CID 149017652

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide (CID 165163474) is N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide is NCc1ccc(CNC(=O)C2CC(C3CCCCC3)CN2C(=O)C(N)CCc2ccccc2)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide?
The InChIKey is FHGFMELXSSAAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2/c30-18-22-11-13-23(14-12-22)19-32-28(34)27-17-25(24-9-5-2-6-10-24)20-33(27)29(35)26(31)16-15-21-7-3-1-4-8-21/h1,3-4,7-8,11-14,24-27H,2,5-6,9-10,15-20,30-31H2,(H,32,34).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide has a molecular weight of 476.67 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide is sourced from PubChem (CID 165163474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).