3-[[(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid

C26H25N3O6S — CID 92661593

IUPAC3-[[(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid
SMILESCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)Nc3cccc(C(=O)O)c3)ccc21
InChIInChI=1S/C26H25N3O6S/c1-17(30)29-13-12-19-16-22(10-11-24(19)29)36(34,35)28-23(14-18-6-3-2-4-7-18)25(31)27-21-9-5-8-20(15-21)26(32)33/h2-11,15-16,23,28H,12-14H2,1H3,(H,27,31)(H,32,33)/t23-/m1/s1
InChIKeyYGXZCMPDFIROHP-HSZRJFAPSA-N
MW507.57 g/mol
LogP2.82
Rot. Bonds8

About 3-[[(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid

3-[[(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid (PubChem CID 92661593) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is 3-[[(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid
PubChem CID92661593
Molecular FormulaC26H25N3O6S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC Name3-[[(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid
SMILESCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)Nc3cccc(C(=O)O)c3)ccc21
InChIInChI=1S/C26H25N3O6S/c1-17(30)29-13-12-19-16-22(10-11-24(19)29)36(34,35)28-23(14-18-6-3-2-4-7-18)25(31)27-21-9-5-8-20(15-21)26(32)33/h2-11,15-16,23,28H,12-14H2,1H3,(H,27,31)(H,32,33)/t23-/m1/s1
InChIKeyYGXZCMPDFIROHP-HSZRJFAPSA-N
XLogP2.82
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(2-ethylphenyl)-3-phenylpropanamide
CID 20856180
(2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(3-chloro-2-methylphenyl)-3-phenylpropanamide
CID 92661556
(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(3-ethylphenyl)-4-methylpentanamide
CID 92661675
2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-[2-(3-methylphenyl)ethyl]-3-phenylpropanamide
CID 20856198
1-acetyl-N-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroindole-5-sulfonamide
CID 122175082
N-(4-ethylphenyl)-3-phenyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanamide
CID 20856638
1-acetyl-N-(4-phenylbutan-2-yl)-2,3-dihydroindole-5-sulfonamide
CID 85457192
(2S)-N-(3-acetylphenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541081
N-[3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]phenyl]acetamide
CID 40687880
(2S)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-chlorophenyl)-4-methylpentanamide
CID 92661618
N-(3-acetylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890775
2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-4-methyl-N-(1-phenylethyl)pentanamide
CID 122175087

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid?
The IUPAC name of 3-[[(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid (CID 92661593) is 3-[[(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid is CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)Nc3cccc(C(=O)O)c3)ccc21.
What is the InChIKey of 3-[[(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid?
The InChIKey is YGXZCMPDFIROHP-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-17(30)29-13-12-19-16-22(10-11-24(19)29)36(34,35)28-23(14-18-6-3-2-4-7-18)25(31)27-21-9-5-8-20(15-21)26(32)33/h2-11,15-16,23,28H,12-14H2,1H3,(H,27,31)(H,32,33)/t23-/m1/s1.
What are the key properties of 3-[[(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid?
3-[[(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid has a molecular weight of 507.57 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-phenylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 92661593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).