(2S)-N-[[2-(aminomethyl)-1,3-thiazol-5-yl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]pyrrolidine-2-carboxamide

C20H27N5O2S — CID 165163433

IUPAC(2S)-N-[[2-(aminomethyl)-1,3-thiazol-5-yl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]pyrrolidine-2-carboxamide
SMILESNCc1ncc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)CCc2ccccc2)s1
InChIInChI=1S/C20H27N5O2S/c21-11-18-23-12-15(28-18)13-24-19(26)17-7-4-10-25(17)20(27)16(22)9-8-14-5-2-1-3-6-14/h1-3,5-6,12,16-17H,4,7-11,13,21-22H2,(H,24,26)/t16-,17+/m1/s1
InChIKeyTZJDOVBRZOSQHU-SJORKVTESA-N
MW401.54 g/mol
LogP1.17
Rot. Bonds8

About (2S)-N-[[2-(aminomethyl)-1,3-thiazol-5-yl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[[2-(aminomethyl)-1,3-thiazol-5-yl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 165163433) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is (2S)-N-[[2-(aminomethyl)-1,3-thiazol-5-yl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(aminomethyl)-1,3-thiazol-5-yl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID165163433
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name(2S)-N-[[2-(aminomethyl)-1,3-thiazol-5-yl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]pyrrolidine-2-carboxamide
SMILESNCc1ncc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)CCc2ccccc2)s1
InChIInChI=1S/C20H27N5O2S/c21-11-18-23-12-15(28-18)13-24-19(26)17-7-4-10-25(17)20(27)16(22)9-8-14-5-2-1-3-6-14/h1-3,5-6,12,16-17H,4,7-11,13,21-22H2,(H,24,26)/t16-,17+/m1/s1
InChIKeyTZJDOVBRZOSQHU-SJORKVTESA-N
XLogP1.17
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-2-carboxylic acid
CID 104984557
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10136556
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)-2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 107217869
(2S)-2-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 107218083
(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 41076113
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide
CID 167175919
(2S)-1-(2-amino-3-phenylpropanoyl)-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 70115634
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 70004063
N-benzyl-1-(2-cyclopropylpropanoyl)pyrrolidine-2-carboxamide
CID 110625860

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(aminomethyl)-1,3-thiazol-5-yl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-(aminomethyl)-1,3-thiazol-5-yl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]pyrrolidine-2-carboxamide (CID 165163433) is (2S)-N-[[2-(aminomethyl)-1,3-thiazol-5-yl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(aminomethyl)-1,3-thiazol-5-yl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-(aminomethyl)-1,3-thiazol-5-yl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]pyrrolidine-2-carboxamide is NCc1ncc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)CCc2ccccc2)s1.
What is the InChIKey of (2S)-N-[[2-(aminomethyl)-1,3-thiazol-5-yl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is TZJDOVBRZOSQHU-SJORKVTESA-N. The full InChI is InChI=1S/C20H27N5O2S/c21-11-18-23-12-15(28-18)13-24-19(26)17-7-4-10-25(17)20(27)16(22)9-8-14-5-2-1-3-6-14/h1-3,5-6,12,16-17H,4,7-11,13,21-22H2,(H,24,26)/t16-,17+/m1/s1.
What are the key properties of (2S)-N-[[2-(aminomethyl)-1,3-thiazol-5-yl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[[2-(aminomethyl)-1,3-thiazol-5-yl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 401.54 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(aminomethyl)-1,3-thiazol-5-yl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165163433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).