(2S,3aR,7aR)-1-[(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-chloro-3-sulfamoylbenzoyl)amino]phenyl]ethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C28H33ClN4O8S — CID 18602272

IUPAC(2S,3aR,7aR)-1-[(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-chloro-3-sulfamoylbenzoyl)amino]phenyl]ethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESC[C@H](N[C@@H](Cc1ccc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1)C(=O)O)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)O
InChIInChI=1S/C28H33ClN4O8S/c1-15(26(35)33-22-5-3-2-4-17(22)13-23(33)28(38)39)31-21(27(36)37)12-16-6-9-19(10-7-16)32-25(34)18-8-11-20(29)24(14-18)42(30,40)41/h6-11,14-15,17,21-23,31H,2-5,12-13H2,1H3,(H,32,34)(H,36,37)(H,38,39)(H2,30,40,41)/t15-,17+,21-,22+,23-/m0/s1
InChIKeyDKBVNSKNLFJICW-SMIIZBSWSA-N
MW621.11 g/mol
LogP2.46
Rot. Bonds10

About (2S,3aR,7aR)-1-[(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-chloro-3-sulfamoylbenzoyl)amino]phenyl]ethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aR)-1-[(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-chloro-3-sulfamoylbenzoyl)amino]phenyl]ethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 18602272) has the molecular formula C28H33ClN4O8S and a molecular weight of 621.11 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-[(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-chloro-3-sulfamoylbenzoyl)amino]phenyl]ethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aR)-1-[(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-chloro-3-sulfamoylbenzoyl)amino]phenyl]ethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID18602272
Molecular FormulaC28H33ClN4O8S
Molecular Weight621.11 g/mol
Exact Mass620.17
IUPAC Name(2S,3aR,7aR)-1-[(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-chloro-3-sulfamoylbenzoyl)amino]phenyl]ethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESC[C@H](N[C@@H](Cc1ccc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1)C(=O)O)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)O
InChIInChI=1S/C28H33ClN4O8S/c1-15(26(35)33-22-5-3-2-4-17(22)13-23(33)28(38)39)31-21(27(36)37)12-16-6-9-19(10-7-16)32-25(34)18-8-11-20(29)24(14-18)42(30,40)41/h6-11,14-15,17,21-23,31H,2-5,12-13H2,1H3,(H,32,34)(H,36,37)(H,38,39)(H2,30,40,41)/t15-,17+,21-,22+,23-/m0/s1
InChIKeyDKBVNSKNLFJICW-SMIIZBSWSA-N
XLogP2.46
TPSA196.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.11
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,3aR,7aR)-1-[(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-chloro-3-sulfamoylbenzoyl)amino]phenyl]ethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-[(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-chloro-3-sulfamoylbenzoyl)amino]phenyl]ethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aR)-1-[(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-chloro-3-sulfamoylbenzoyl)amino]phenyl]ethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 18602272) is (2S,3aR,7aR)-1-[(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-chloro-3-sulfamoylbenzoyl)amino]phenyl]ethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aR)-1-[(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-chloro-3-sulfamoylbenzoyl)amino]phenyl]ethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aR)-1-[(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-chloro-3-sulfamoylbenzoyl)amino]phenyl]ethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is C[C@H](N[C@@H](Cc1ccc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1)C(=O)O)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)O.
What is the InChIKey of (2S,3aR,7aR)-1-[(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-chloro-3-sulfamoylbenzoyl)amino]phenyl]ethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is DKBVNSKNLFJICW-SMIIZBSWSA-N. The full InChI is InChI=1S/C28H33ClN4O8S/c1-15(26(35)33-22-5-3-2-4-17(22)13-23(33)28(38)39)31-21(27(36)37)12-16-6-9-19(10-7-16)32-25(34)18-8-11-20(29)24(14-18)42(30,40)41/h6-11,14-15,17,21-23,31H,2-5,12-13H2,1H3,(H,32,34)(H,36,37)(H,38,39)(H2,30,40,41)/t15-,17+,21-,22+,23-/m0/s1.
What are the key properties of (2S,3aR,7aR)-1-[(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-chloro-3-sulfamoylbenzoyl)amino]phenyl]ethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aR)-1-[(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-chloro-3-sulfamoylbenzoyl)amino]phenyl]ethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 621.11 g/mol, XLogP of 2.46, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-1-[(2S)-2-[[(1S)-1-carboxy-2-[4-[(4-chloro-3-sulfamoylbenzoyl)amino]phenyl]ethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 18602272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).