(2S,4S)-4-[(4-amino-2-chloro-5-sulfamoylphenyl)sulfonylamino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C24H30ClN5O9S2 — CID 14654588

IUPAC(2S,4S)-4-[(4-amino-2-chloro-5-sulfamoylphenyl)sulfonylamino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NS(=O)(=O)c2cc(S(N)(=O)=O)c(N)cc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C24H30ClN5O9S2/c1-13(28-18(23(32)33)8-7-14-5-3-2-4-6-14)22(31)30-12-15(9-19(30)24(34)35)29-41(38,39)20-11-21(40(27,36)37)17(26)10-16(20)25/h2-6,10-11,13,15,18-19,28-29H,7-9,12,26H2,1H3,(H,32,33)(H,34,35)(H2,27,36,37)/t13-,15-,18-,19-/m0/s1
InChIKeyRKMJEYTZLSSVDA-BMIPRAEKSA-N
MW632.12 g/mol
LogP-0.03
Rot. Bonds12

About (2S,4S)-4-[(4-amino-2-chloro-5-sulfamoylphenyl)sulfonylamino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[(4-amino-2-chloro-5-sulfamoylphenyl)sulfonylamino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 14654588) has the molecular formula C24H30ClN5O9S2 and a molecular weight of 632.12 g/mol. Its IUPAC name is (2S,4S)-4-[(4-amino-2-chloro-5-sulfamoylphenyl)sulfonylamino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(4-amino-2-chloro-5-sulfamoylphenyl)sulfonylamino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID14654588
Molecular FormulaC24H30ClN5O9S2
Molecular Weight632.12 g/mol
Exact Mass631.12
IUPAC Name(2S,4S)-4-[(4-amino-2-chloro-5-sulfamoylphenyl)sulfonylamino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NS(=O)(=O)c2cc(S(N)(=O)=O)c(N)cc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C24H30ClN5O9S2/c1-13(28-18(23(32)33)8-7-14-5-3-2-4-6-14)22(31)30-12-15(9-19(30)24(34)35)29-41(38,39)20-11-21(40(27,36)37)17(26)10-16(20)25/h2-6,10-11,13,15,18-19,28-29H,7-9,12,26H2,1H3,(H,32,33)(H,34,35)(H2,27,36,37)/t13-,15-,18-,19-/m0/s1
InChIKeyRKMJEYTZLSSVDA-BMIPRAEKSA-N
XLogP-0.03
TPSA239.29 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.12
LogP ≤ 5-0.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(4-amino-2-chloro-5-sulfamoylphenyl)sulfonylamino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(4-amino-2-chloro-5-sulfamoylphenyl)sulfonylamino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 14654588) is (2S,4S)-4-[(4-amino-2-chloro-5-sulfamoylphenyl)sulfonylamino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(4-amino-2-chloro-5-sulfamoylphenyl)sulfonylamino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(4-amino-2-chloro-5-sulfamoylphenyl)sulfonylamino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NS(=O)(=O)c2cc(S(N)(=O)=O)c(N)cc2Cl)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-[(4-amino-2-chloro-5-sulfamoylphenyl)sulfonylamino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RKMJEYTZLSSVDA-BMIPRAEKSA-N. The full InChI is InChI=1S/C24H30ClN5O9S2/c1-13(28-18(23(32)33)8-7-14-5-3-2-4-6-14)22(31)30-12-15(9-19(30)24(34)35)29-41(38,39)20-11-21(40(27,36)37)17(26)10-16(20)25/h2-6,10-11,13,15,18-19,28-29H,7-9,12,26H2,1H3,(H,32,33)(H,34,35)(H2,27,36,37)/t13-,15-,18-,19-/m0/s1.
What are the key properties of (2S,4S)-4-[(4-amino-2-chloro-5-sulfamoylphenyl)sulfonylamino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[(4-amino-2-chloro-5-sulfamoylphenyl)sulfonylamino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 632.12 g/mol, XLogP of -0.03, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(4-amino-2-chloro-5-sulfamoylphenyl)sulfonylamino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14654588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).