2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-[(4-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid

C34H35ClN10O8S — CID 175759286

IUPAC2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-[(4-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid
SMILESCS(=O)(=O)C1CCN(C(=O)Nc2ccc(CCC(=O)NC3c4ccccc4NC3(NC(=O)C(=O)Nc3cc(Cl)ccc3-n3cnnn3)C(=O)O)cc2)CC1
InChIInChI=1S/C34H35ClN10O8S/c1-54(52,53)23-14-16-44(17-15-23)33(51)37-22-10-6-20(7-11-22)8-13-28(46)39-29-24-4-2-3-5-25(24)40-34(29,32(49)50)41-31(48)30(47)38-26-18-21(35)9-12-27(26)45-19-36-42-43-45/h2-7,9-12,18-19,23,29,40H,8,13-17H2,1H3,(H,37,51)(H,38,47)(H,39,46)(H,41,48)(H,49,50)
InChIKeyMMUBYBJWWLAAGY-UHFFFAOYSA-N
MW779.24 g/mol
LogP2.11
Rot. Bonds10

About 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-[(4-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid

2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-[(4-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid (PubChem CID 175759286) has the molecular formula C34H35ClN10O8S and a molecular weight of 779.24 g/mol. Its IUPAC name is 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-[(4-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-[(4-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid
PubChem CID175759286
Molecular FormulaC34H35ClN10O8S
Molecular Weight779.24 g/mol
Exact Mass778.20
IUPAC Name2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-[(4-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid
SMILESCS(=O)(=O)C1CCN(C(=O)Nc2ccc(CCC(=O)NC3c4ccccc4NC3(NC(=O)C(=O)Nc3cc(Cl)ccc3-n3cnnn3)C(=O)O)cc2)CC1
InChIInChI=1S/C34H35ClN10O8S/c1-54(52,53)23-14-16-44(17-15-23)33(51)37-22-10-6-20(7-11-22)8-13-28(46)39-29-24-4-2-3-5-25(24)40-34(29,32(49)50)41-31(48)30(47)38-26-18-21(35)9-12-27(26)45-19-36-42-43-45/h2-7,9-12,18-19,23,29,40H,8,13-17H2,1H3,(H,37,51)(H,38,47)(H,39,46)(H,41,48)(H,49,50)
InChIKeyMMUBYBJWWLAAGY-UHFFFAOYSA-N
XLogP2.11
TPSA246.71 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.24
LogP ≤ 52.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-[(4-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid with MolForge

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Related Compounds

2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-(ethylsulfamoylamino)phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid
CID 175968388
2-[[5-chloro-2-(tetrazol-1-yl)anilino]-oxaldehydoylamino]-3-[3-[4-[[4-[2-hydroxyethyl(methyl)carbamoyl]piperidine-1-carbonyl]amino]phenyl]propanoylamino]-3H-indole-1,2-dicarboxylic acid
CID 175759302
(2S)-2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]piperidine-1-carbonyl]amino]phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid
CID 175968401
ditert-butyl 5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate
CID 175412251
2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(cyclopropylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid
CID 175759287
4-[(2S)-2-amino-3-(4-benzamidophenyl)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]propyl]benzoic acid
CID 175509878
5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(methylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid
CID 175395584
3-(4-fluorophenyl)-N-[3-methyl-4-(tetrazol-1-yl)phenyl]propanamide
CID 134044042
4-(2-anilino-2-oxoethyl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]piperazine-1-carboxamide
CID 55697419
ethyl 2-[4-[3-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]phenyl]propanoylamino]phenyl]acetate
CID 174614036
5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(4-hydroxypiperidine-1-carbonyl)amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylic acid
CID 175282092
4-[[(2S)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-(4-nitrophenyl)propanoyl]amino]benzoic acid
CID 175395691

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-[(4-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-[(4-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid (CID 175759286) is 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-[(4-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-[(4-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-[(4-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid is CS(=O)(=O)C1CCN(C(=O)Nc2ccc(CCC(=O)NC3c4ccccc4NC3(NC(=O)C(=O)Nc3cc(Cl)ccc3-n3cnnn3)C(=O)O)cc2)CC1.
What is the InChIKey of 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-[(4-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid?
The InChIKey is MMUBYBJWWLAAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN10O8S/c1-54(52,53)23-14-16-44(17-15-23)33(51)37-22-10-6-20(7-11-22)8-13-28(46)39-29-24-4-2-3-5-25(24)40-34(29,32(49)50)41-31(48)30(47)38-26-18-21(35)9-12-27(26)45-19-36-42-43-45/h2-7,9-12,18-19,23,29,40H,8,13-17H2,1H3,(H,37,51)(H,38,47)(H,39,46)(H,41,48)(H,49,50).
What are the key properties of 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-[(4-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid?
2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-[(4-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid has a molecular weight of 779.24 g/mol, XLogP of 2.11, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-[(4-methylsulfonylpiperidine-1-carbonyl)amino]phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 175759286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).