(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide

C28H30ClN3O2 — CID 23560056

IUPAC(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30ClN3O2/c29-24-14-13-22(18-30)23(16-24)19-31-28(34)26-12-7-15-32(26)27(33)17-25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-14,16,25-26H,7,12,15,17-19,30H2,(H,31,34)/t26-/m0/s1
InChIKeyVRSDQDIZPYSXAW-SANMLTNESA-N
MW476.02 g/mol
LogP4.63
Rot. Bonds8

About (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 23560056) has the molecular formula C28H30ClN3O2 and a molecular weight of 476.02 g/mol. Its IUPAC name is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
PubChem CID23560056
Molecular FormulaC28H30ClN3O2
Molecular Weight476.02 g/mol
Exact Mass475.20
IUPAC Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30ClN3O2/c29-24-14-13-22(18-30)23(16-24)19-31-28(34)26-12-7-15-32(26)27(33)17-25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-14,16,25-26H,7,12,15,17-19,30H2,(H,31,34)/t26-/m0/s1
InChIKeyVRSDQDIZPYSXAW-SANMLTNESA-N
XLogP4.63
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.02
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
CID 75010216
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-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10136556
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 140695741
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 135385099
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide
CID 10297623
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[5-(3-aminopyrrolidin-1-yl)-3-(benzylsulfonylamino)-2-methyl-5-oxopentanoyl]pyrrolidine-2-carboxamide
CID 123564969
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-4-morpholin-4-yl-4-oxobutanoyl]piperidine-2-carboxamide
CID 76554127
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 59038233
(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-[4-(3-aminopyrrolidin-1-yl)-2-[1-(benzylsulfonylamino)ethyl]-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 123320559

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide (CID 23560056) is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide is NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is VRSDQDIZPYSXAW-SANMLTNESA-N. The full InChI is InChI=1S/C28H30ClN3O2/c29-24-14-13-22(18-30)23(16-24)19-31-28(34)26-12-7-15-32(26)27(33)17-25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-14,16,25-26H,7,12,15,17-19,30H2,(H,31,34)/t26-/m0/s1.
What are the key properties of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide?
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 476.02 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23560056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).