(2S)-5-(2,3-dihydroindol-1-yl)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid

C29H31N3O5S — CID 59946332

IUPAC(2S)-5-(2,3-dihydroindol-1-yl)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid
SMILESO=C(O)[C@H](CCC(=O)N1CCc2ccccc21)NS(=O)(=O)c1ccc(-c2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C29H31N3O5S/c33-28(32-20-17-23-5-1-2-6-27(23)32)16-15-26(29(34)35)30-38(36,37)25-13-9-22(10-14-25)21-7-11-24(12-8-21)31-18-3-4-19-31/h1-2,5-14,26,30H,3-4,15-20H2,(H,34,35)/t26-/m0/s1
InChIKeyWESNULBDLNCCNK-SANMLTNESA-N
MW533.65 g/mol
LogP4.05
Rot. Bonds9

About (2S)-5-(2,3-dihydroindol-1-yl)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid

(2S)-5-(2,3-dihydroindol-1-yl)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid (PubChem CID 59946332) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is (2S)-5-(2,3-dihydroindol-1-yl)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(2,3-dihydroindol-1-yl)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid
PubChem CID59946332
Molecular FormulaC29H31N3O5S
Molecular Weight533.65 g/mol
Exact Mass533.20
IUPAC Name(2S)-5-(2,3-dihydroindol-1-yl)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid
SMILESO=C(O)[C@H](CCC(=O)N1CCc2ccccc21)NS(=O)(=O)c1ccc(-c2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C29H31N3O5S/c33-28(32-20-17-23-5-1-2-6-27(23)32)16-15-26(29(34)35)30-38(36,37)25-13-9-22(10-14-25)21-7-11-24(12-8-21)31-18-3-4-19-31/h1-2,5-14,26,30H,3-4,15-20H2,(H,34,35)/t26-/m0/s1
InChIKeyWESNULBDLNCCNK-SANMLTNESA-N
XLogP4.05
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(5-fluoro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 18328724
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoic acid
CID 58279902
4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid
CID 18682832
4-methyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]pentanoic acid
CID 4105190
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
(2S)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]pentanedioic acid
CID 2231639
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-piperidin-1-ylanilino)ethanone
CID 109007340
(2S)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]-5-(propylamino)pentanoic acid
CID 127044139
1-(2,3-dihydroindol-1-yl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 30099955
1-(2,3-dihydroindol-1-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 51302576
1-acetyl-N-[4-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]-2,3-dihydroindole-5-sulfonamide
CID 20856215

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(2,3-dihydroindol-1-yl)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid?
The IUPAC name of (2S)-5-(2,3-dihydroindol-1-yl)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid (CID 59946332) is (2S)-5-(2,3-dihydroindol-1-yl)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(2,3-dihydroindol-1-yl)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(2,3-dihydroindol-1-yl)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid is O=C(O)[C@H](CCC(=O)N1CCc2ccccc21)NS(=O)(=O)c1ccc(-c2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of (2S)-5-(2,3-dihydroindol-1-yl)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid?
The InChIKey is WESNULBDLNCCNK-SANMLTNESA-N. The full InChI is InChI=1S/C29H31N3O5S/c33-28(32-20-17-23-5-1-2-6-27(23)32)16-15-26(29(34)35)30-38(36,37)25-13-9-22(10-14-25)21-7-11-24(12-8-21)31-18-3-4-19-31/h1-2,5-14,26,30H,3-4,15-20H2,(H,34,35)/t26-/m0/s1.
What are the key properties of (2S)-5-(2,3-dihydroindol-1-yl)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid?
(2S)-5-(2,3-dihydroindol-1-yl)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid has a molecular weight of 533.65 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(2,3-dihydroindol-1-yl)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid is sourced from PubChem (CID 59946332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).