(2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[(6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylic acid

C25H28ClN5O9S2 — CID 14654585

IUPAC(2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[(6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylic acid
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NS(=O)(=O)c2cc3c(cc2Cl)NC=NS3(=O)=O)C[C@H]1C(=O)O
InChIInChI=1S/C25H28ClN5O9S2/c1-14(29-18(24(33)34)8-7-15-5-3-2-4-6-15)23(32)31-12-16(9-20(31)25(35)36)30-42(39,40)21-11-22-19(10-17(21)26)27-13-28-41(22,37)38/h2-6,10-11,13-14,16,18,20,29-30H,7-9,12H2,1H3,(H,27,28)(H,33,34)(H,35,36)/t14-,16-,18-,20-/m0/s1
InChIKeyLKMLKKDAGAWJEW-QQDKQVRDSA-N
MW642.11 g/mol
LogP0.88
Rot. Bonds11

About (2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[(6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylic acid

(2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[(6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylic acid (PubChem CID 14654585) has the molecular formula C25H28ClN5O9S2 and a molecular weight of 642.11 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[(6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[(6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylic acid
PubChem CID14654585
Molecular FormulaC25H28ClN5O9S2
Molecular Weight642.11 g/mol
Exact Mass641.10
IUPAC Name(2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[(6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylic acid
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NS(=O)(=O)c2cc3c(cc2Cl)NC=NS3(=O)=O)C[C@H]1C(=O)O
InChIInChI=1S/C25H28ClN5O9S2/c1-14(29-18(24(33)34)8-7-15-5-3-2-4-6-15)23(32)31-12-16(9-20(31)25(35)36)30-42(39,40)21-11-22-19(10-17(21)26)27-13-28-41(22,37)38/h2-6,10-11,13-14,16,18,20,29-30H,7-9,12H2,1H3,(H,27,28)(H,33,34)(H,35,36)/t14-,16-,18-,20-/m0/s1
InChIKeyLKMLKKDAGAWJEW-QQDKQVRDSA-N
XLogP0.88
TPSA211.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.11
LogP ≤ 50.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[(6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

Zestoretic
CID 44147212
(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
(2'S)-1'-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-6-chloro-1,1-dioxo-7-sulfamoylspiro[2,4-dihydro-1lambda6,2,4-benzothiadiazine-3,4'-pyrrolidine]-2'-carboxylic acid
CID 13537762
(2S)-2-[[(2S)-1-[carboxymethyl-[3-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)propyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 14632298
(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)ethoxy]pyrrolidine-2-carboxylic acid
CID 14654601
(2S)-2-[[(2S)-6-amino-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 73346598
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)ethyl-methylamino]pyrrolidine-2-carboxylic acid;dihydrochloride
CID 73355701
Enalapril Maleate; Hydrochlorothiazide
CID 24847772
(2S)-2-[[(2S)-1-[carboxymethyl-(6-chloro-1,1-dioxo-7-sulfamoylspiro[2,4-dihydro-1lambda6,2,4-benzothiadiazine-3,4'-cyclohexane]-1'-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 13605243
(2S)-2-[[(2S)-1-[carboxymethyl-[(1R)-1-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 44287851
Enalapril mixture with hydrochlorothiazide
CID 9831269
(2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 14632290

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[(6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[(6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylic acid (CID 14654585) is (2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[(6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[(6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[(6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylic acid is C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NS(=O)(=O)c2cc3c(cc2Cl)NC=NS3(=O)=O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[(6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylic acid?
The InChIKey is LKMLKKDAGAWJEW-QQDKQVRDSA-N. The full InChI is InChI=1S/C25H28ClN5O9S2/c1-14(29-18(24(33)34)8-7-15-5-3-2-4-6-15)23(32)31-12-16(9-20(31)25(35)36)30-42(39,40)21-11-22-19(10-17(21)26)27-13-28-41(22,37)38/h2-6,10-11,13-14,16,18,20,29-30H,7-9,12H2,1H3,(H,27,28)(H,33,34)(H,35,36)/t14-,16-,18-,20-/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[(6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[(6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylic acid has a molecular weight of 642.11 g/mol, XLogP of 0.88, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[(6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14654585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).