2-(benzenesulfonamido)-N-[1-(4-methoxyphenyl)-3,4-dioxo-4-(2-phenylethylamino)butan-2-yl]-4-methylpentanamide

C31H37N3O6S — CID 10167086

IUPAC2-(benzenesulfonamido)-N-[1-(4-methoxyphenyl)-3,4-dioxo-4-(2-phenylethylamino)butan-2-yl]-4-methylpentanamide
SMILESCOc1ccc(CC(NC(=O)C(CC(C)C)NS(=O)(=O)c2ccccc2)C(=O)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C31H37N3O6S/c1-22(2)20-28(34-41(38,39)26-12-8-5-9-13-26)30(36)33-27(21-24-14-16-25(40-3)17-15-24)29(35)31(37)32-19-18-23-10-6-4-7-11-23/h4-17,22,27-28,34H,18-21H2,1-3H3,(H,32,37)(H,33,36)
InChIKeyKPPLKZXOWPTTCD-UHFFFAOYSA-N
MW579.72 g/mol
LogP3.04
Rot. Bonds15

About 2-(benzenesulfonamido)-N-[1-(4-methoxyphenyl)-3,4-dioxo-4-(2-phenylethylamino)butan-2-yl]-4-methylpentanamide

2-(benzenesulfonamido)-N-[1-(4-methoxyphenyl)-3,4-dioxo-4-(2-phenylethylamino)butan-2-yl]-4-methylpentanamide (PubChem CID 10167086) has the molecular formula C31H37N3O6S and a molecular weight of 579.72 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-N-[1-(4-methoxyphenyl)-3,4-dioxo-4-(2-phenylethylamino)butan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-N-[1-(4-methoxyphenyl)-3,4-dioxo-4-(2-phenylethylamino)butan-2-yl]-4-methylpentanamide
PubChem CID10167086
Molecular FormulaC31H37N3O6S
Molecular Weight579.72 g/mol
Exact Mass579.24
IUPAC Name2-(benzenesulfonamido)-N-[1-(4-methoxyphenyl)-3,4-dioxo-4-(2-phenylethylamino)butan-2-yl]-4-methylpentanamide
SMILESCOc1ccc(CC(NC(=O)C(CC(C)C)NS(=O)(=O)c2ccccc2)C(=O)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C31H37N3O6S/c1-22(2)20-28(34-41(38,39)26-12-8-5-9-13-26)30(36)33-27(21-24-14-16-25(40-3)17-15-24)29(35)31(37)32-19-18-23-10-6-4-7-11-23/h4-17,22,27-28,34H,18-21H2,1-3H3,(H,32,37)(H,33,36)
InChIKeyKPPLKZXOWPTTCD-UHFFFAOYSA-N
XLogP3.04
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.72
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705
N-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 43002336
benzyl N-[(2S)-1-[[(3S)-1-[2-(4-methoxyphenyl)ethylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10346284
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-(2-phenylethyl)propanamide
CID 40640573
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927410
(2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67632611
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
(2S)-2-(benzenesulfonamido)-N-(2-phenylethyl)propanamide
CID 41330945
2-methoxyethyl N-[1-[[4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 76566758
2-methoxyethyl N-[1-[[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138527352
N-[3-(4-methoxyphenyl)-1-oxo-1-(2-phenylhydrazinyl)propan-2-yl]benzenesulfonamide
CID 15453074
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575313

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-N-[1-(4-methoxyphenyl)-3,4-dioxo-4-(2-phenylethylamino)butan-2-yl]-4-methylpentanamide?
The IUPAC name of 2-(benzenesulfonamido)-N-[1-(4-methoxyphenyl)-3,4-dioxo-4-(2-phenylethylamino)butan-2-yl]-4-methylpentanamide (CID 10167086) is 2-(benzenesulfonamido)-N-[1-(4-methoxyphenyl)-3,4-dioxo-4-(2-phenylethylamino)butan-2-yl]-4-methylpentanamide.
What is the SMILES notation for 2-(benzenesulfonamido)-N-[1-(4-methoxyphenyl)-3,4-dioxo-4-(2-phenylethylamino)butan-2-yl]-4-methylpentanamide?
The canonical SMILES for 2-(benzenesulfonamido)-N-[1-(4-methoxyphenyl)-3,4-dioxo-4-(2-phenylethylamino)butan-2-yl]-4-methylpentanamide is COc1ccc(CC(NC(=O)C(CC(C)C)NS(=O)(=O)c2ccccc2)C(=O)C(=O)NCCc2ccccc2)cc1.
What is the InChIKey of 2-(benzenesulfonamido)-N-[1-(4-methoxyphenyl)-3,4-dioxo-4-(2-phenylethylamino)butan-2-yl]-4-methylpentanamide?
The InChIKey is KPPLKZXOWPTTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O6S/c1-22(2)20-28(34-41(38,39)26-12-8-5-9-13-26)30(36)33-27(21-24-14-16-25(40-3)17-15-24)29(35)31(37)32-19-18-23-10-6-4-7-11-23/h4-17,22,27-28,34H,18-21H2,1-3H3,(H,32,37)(H,33,36).
What are the key properties of 2-(benzenesulfonamido)-N-[1-(4-methoxyphenyl)-3,4-dioxo-4-(2-phenylethylamino)butan-2-yl]-4-methylpentanamide?
2-(benzenesulfonamido)-N-[1-(4-methoxyphenyl)-3,4-dioxo-4-(2-phenylethylamino)butan-2-yl]-4-methylpentanamide has a molecular weight of 579.72 g/mol, XLogP of 3.04, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-N-[1-(4-methoxyphenyl)-3,4-dioxo-4-(2-phenylethylamino)butan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 10167086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).