(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide

C21H26N4O4S — CID 41076113

IUPAC(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H26N4O4S/c22-18(13-15-5-2-1-3-6-15)21(27)25-12-4-7-19(25)20(26)24-14-16-8-10-17(11-9-16)30(23,28)29/h1-3,5-6,8-11,18-19H,4,7,12-14,22H2,(H,24,26)(H2,23,28,29)/t18-,19+/m0/s1
InChIKeyHEVMICVOMKVHMA-RBUKOAKNSA-N
MW430.53 g/mol
LogP0.51
Rot. Bonds7

About (2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide

(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 41076113) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID41076113
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H26N4O4S/c22-18(13-15-5-2-1-3-6-15)21(27)25-12-4-7-19(25)20(26)24-14-16-8-10-17(11-9-16)30(23,28)29/h1-3,5-6,8-11,18-19H,4,7,12-14,22H2,(H,24,26)(H2,23,28,29)/t18-,19+/m0/s1
InChIKeyHEVMICVOMKVHMA-RBUKOAKNSA-N
XLogP0.51
TPSA135.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 70004063
(2S)-1-(2-amino-3-phenylpropanoyl)-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174455746
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 45140771
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10136556
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpiperidine-2-carboxamide
CID 61163933
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18232113
(2S)-1-(2-amino-3-phenylpropanoyl)-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 70115634
N-benzyl-1-(2-cyclopropylpropanoyl)pyrrolidine-2-carboxamide
CID 110625860
N-[(4-cyanophenyl)methyl]-1-(2-hydroxy-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 22476149

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide (CID 41076113) is (2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide is N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is HEVMICVOMKVHMA-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H26N4O4S/c22-18(13-15-5-2-1-3-6-15)21(27)25-12-4-7-19(25)20(26)24-14-16-8-10-17(11-9-16)30(23,28)29/h1-3,5-6,8-11,18-19H,4,7,12-14,22H2,(H,24,26)(H2,23,28,29)/t18-,19+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide?
(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 41076113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).