N-[[4-(aminomethyl)phenyl]methyl]-1-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide

C30H35ClN4O2 — CID 139554264

IUPACN-[[4-(aminomethyl)phenyl]methyl]-1-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESNCc1ccc(CNC(=O)C2CC(Cc3ccc(Cl)cc3)CN2C(=O)[C@@H](N)CCc2ccccc2)cc1
InChIInChI=1S/C30H35ClN4O2/c31-26-13-10-22(11-14-26)16-25-17-28(29(36)34-19-24-8-6-23(18-32)7-9-24)35(20-25)30(37)27(33)15-12-21-4-2-1-3-5-21/h1-11,13-14,25,27-28H,12,15-20,32-33H2,(H,34,36)/t25?,27-,28?/m0/s1
InChIKeyLBDBLWDBWNBMIM-QLADNINMSA-N
MW519.09 g/mol
LogP3.83
Rot. Bonds10

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

N-[[4-(aminomethyl)phenyl]methyl]-1-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 139554264) has the molecular formula C30H35ClN4O2 and a molecular weight of 519.09 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-1-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-1-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID139554264
Molecular FormulaC30H35ClN4O2
Molecular Weight519.09 g/mol
Exact Mass518.24
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-1-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESNCc1ccc(CNC(=O)C2CC(Cc3ccc(Cl)cc3)CN2C(=O)[C@@H](N)CCc2ccccc2)cc1
InChIInChI=1S/C30H35ClN4O2/c31-26-13-10-22(11-14-26)16-25-17-28(29(36)34-19-24-8-6-23(18-32)7-9-24)35(20-25)30(37)27(33)15-12-21-4-2-1-3-5-21/h1-11,13-14,25,27-28H,12,15-20,32-33H2,(H,34,36)/t25?,27-,28?/m0/s1
InChIKeyLBDBLWDBWNBMIM-QLADNINMSA-N
XLogP3.83
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.09
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 139553928
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide
CID 167175919
N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide
CID 165163474
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide
CID 155757082
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-(4-phenylbutanoyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 167175944
1-(2-amino-4-phenylbutanoyl)-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 165163383
(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide
CID 156751054
(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-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175811485
(2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 104984416
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-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide (CID 139554264) is N-[[4-(aminomethyl)phenyl]methyl]-1-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-1-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-1-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide is NCc1ccc(CNC(=O)C2CC(Cc3ccc(Cl)cc3)CN2C(=O)[C@@H](N)CCc2ccccc2)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-1-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is LBDBLWDBWNBMIM-QLADNINMSA-N. The full InChI is InChI=1S/C30H35ClN4O2/c31-26-13-10-22(11-14-26)16-25-17-28(29(36)34-19-24-8-6-23(18-32)7-9-24)35(20-25)30(37)27(33)15-12-21-4-2-1-3-5-21/h1-11,13-14,25,27-28H,12,15-20,32-33H2,(H,34,36)/t25?,27-,28?/m0/s1.
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-1-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-1-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 519.09 g/mol, XLogP of 3.83, 10 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-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139554264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).