(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

C27H34ClN5O10S2 — CID 14654601

IUPAC(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
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@H](OCCC2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)C[C@H]1C(=O)O
InChIInChI=1S/C27H34ClN5O10S2/c1-15(30-19(26(35)36)8-7-16-5-3-2-4-6-16)25(34)33-14-17(11-21(33)27(37)38)43-10-9-24-31-20-12-18(28)22(44(29,39)40)13-23(20)45(41,42)32-24/h2-6,12-13,15,17,19,21,24,30-32H,7-11,14H2,1H3,(H,35,36)(H,37,38)(H2,29,39,40)/t15-,17+,19-,21-,24?/m0/s1
InChIKeyKUIRFKJYGKNZSG-NZZWGJHTSA-N
MW688.18 g/mol
LogP0.54
Rot. Bonds13

About (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

(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 (PubChem CID 14654601) has the molecular formula C27H34ClN5O10S2 and a molecular weight of 688.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID14654601
Molecular FormulaC27H34ClN5O10S2
Molecular Weight688.18 g/mol
Exact Mass687.14
IUPAC Name(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
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@H](OCCC2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)C[C@H]1C(=O)O
InChIInChI=1S/C27H34ClN5O10S2/c1-15(30-19(26(35)36)8-7-16-5-3-2-4-6-16)25(34)33-14-17(11-21(33)27(37)38)43-10-9-24-31-20-12-18(28)22(44(29,39)40)13-23(20)45(41,42)32-24/h2-6,12-13,15,17,19,21,24,30-32H,7-11,14H2,1H3,(H,35,36)(H,37,38)(H2,29,39,40)/t15-,17+,19-,21-,24?/m0/s1
InChIKeyKUIRFKJYGKNZSG-NZZWGJHTSA-N
XLogP0.54
TPSA234.53 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.18
LogP ≤ 50.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@H](OCCC2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)C[C@H]1C(=O)O.
What is the InChIKey of (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?
The InChIKey is KUIRFKJYGKNZSG-NZZWGJHTSA-N. The full InChI is InChI=1S/C27H34ClN5O10S2/c1-15(30-19(26(35)36)8-7-16-5-3-2-4-6-16)25(34)33-14-17(11-21(33)27(37)38)43-10-9-24-31-20-12-18(28)22(44(29,39)40)13-23(20)45(41,42)32-24/h2-6,12-13,15,17,19,21,24,30-32H,7-11,14H2,1H3,(H,35,36)(H,37,38)(H2,29,39,40)/t15-,17+,19-,21-,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 688.18 g/mol, XLogP of 0.54, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 14654601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).