N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide

C22H27ClN4O2 — CID 10136556

IUPACN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C22H27ClN4O2/c23-18-9-8-16(13-24)17(12-18)14-26-21(28)20-7-4-10-27(20)22(29)19(25)11-15-5-2-1-3-6-15/h1-3,5-6,8-9,12,19-20H,4,7,10-11,13-14,24-25H2,(H,26,28)
InChIKeyMISZDRLQZXIZQM-UHFFFAOYSA-N
MW414.94 g/mol
LogP1.98
Rot. Bonds7

About N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 10136556) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
PubChem CID10136556
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC NameN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C22H27ClN4O2/c23-18-9-8-16(13-24)17(12-18)14-26-21(28)20-7-4-10-27(20)22(29)19(25)11-15-5-2-1-3-6-15/h1-3,5-6,8-9,12,19-20H,4,7,10-11,13-14,24-25H2,(H,26,28)
InChIKeyMISZDRLQZXIZQM-UHFFFAOYSA-N
XLogP1.98
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 135385099
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 23560056
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide
CID 10137890
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
CID 75010216
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide
CID 70812548
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 140695741
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 41076113
(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-propylpyrrolidine-2-carboxamide
CID 42618120
(2S)-1-(2-amino-3-phenylpropanoyl)-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 70115634
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[5-(3-aminopyrrolidin-1-yl)-3-(benzylsulfonylamino)-2-methyl-5-oxopentanoyl]pyrrolidine-2-carboxamide
CID 123564969
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 70004063

Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide (CID 10136556) is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide is NCc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1.
What is the InChIKey of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is MISZDRLQZXIZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c23-18-9-8-16(13-24)17(12-18)14-26-21(28)20-7-4-10-27(20)22(29)19(25)11-15-5-2-1-3-6-15/h1-3,5-6,8-9,12,19-20H,4,7,10-11,13-14,24-25H2,(H,26,28).
What are the key properties of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide?
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 414.94 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10136556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).