3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoic acid

C33H35N3O7S — CID 15013737

IUPAC3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoic acid
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1cc(CCC(=O)O)c2ccc(NC(=O)CC3CCCC3)cc21
InChIInChI=1S/C33H35N3O7S/c1-43-30-18-23(33(40)35-44(41,42)27-9-3-2-4-10-27)11-12-25(30)21-36-20-24(13-16-32(38)39)28-15-14-26(19-29(28)36)34-31(37)17-22-7-5-6-8-22/h2-4,9-12,14-15,18-20,22H,5-8,13,16-17,21H2,1H3,(H,34,37)(H,35,40)(H,38,39)
InChIKeyWUKYGRHMKSALFB-UHFFFAOYSA-N
MW617.72 g/mol
LogP5.35
Rot. Bonds12

About 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoic acid

3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoic acid (PubChem CID 15013737) has the molecular formula C33H35N3O7S and a molecular weight of 617.72 g/mol. Its IUPAC name is 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoic acid
PubChem CID15013737
Molecular FormulaC33H35N3O7S
Molecular Weight617.72 g/mol
Exact Mass617.22
IUPAC Name3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoic acid
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1cc(CCC(=O)O)c2ccc(NC(=O)CC3CCCC3)cc21
InChIInChI=1S/C33H35N3O7S/c1-43-30-18-23(33(40)35-44(41,42)27-9-3-2-4-10-27)11-12-25(30)21-36-20-24(13-16-32(38)39)28-15-14-26(19-29(28)36)34-31(37)17-22-7-5-6-8-22/h2-4,9-12,14-15,18-20,22H,5-8,13,16-17,21H2,1H3,(H,34,37)(H,35,40)(H,38,39)
InChIKeyWUKYGRHMKSALFB-UHFFFAOYSA-N
XLogP5.35
TPSA143.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.72
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoic acid (CID 15013737) is 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoic acid is COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1cc(CCC(=O)O)c2ccc(NC(=O)CC3CCCC3)cc21.
What is the InChIKey of 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoic acid?
The InChIKey is WUKYGRHMKSALFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O7S/c1-43-30-18-23(33(40)35-44(41,42)27-9-3-2-4-10-27)11-12-25(30)21-36-20-24(13-16-32(38)39)28-15-14-26(19-29(28)36)34-31(37)17-22-7-5-6-8-22/h2-4,9-12,14-15,18-20,22H,5-8,13,16-17,21H2,1H3,(H,34,37)(H,35,40)(H,38,39).
What are the key properties of 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoic acid?
3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoic acid has a molecular weight of 617.72 g/mol, XLogP of 5.35, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-6-[(2-cyclopentylacetyl)amino]indol-3-yl]propanoic acid is sourced from PubChem (CID 15013737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).