[1-[[5-[(4-acetamidophenyl)sulfanylamino]-2-benzylpentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

C31H35N3O4S — CID 144626157

IUPAC[1-[[5-[(4-acetamidophenyl)sulfanylamino]-2-benzylpentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCC(=O)Nc1ccc(SNCCCC(Cc2ccccc2)C(=O)NC2c3ccccc3CC2OC(C)=O)cc1
InChIInChI=1S/C31H35N3O4S/c1-21(35)33-26-14-16-27(17-15-26)39-32-18-8-12-25(19-23-9-4-3-5-10-23)31(37)34-30-28-13-7-6-11-24(28)20-29(30)38-22(2)36/h3-7,9-11,13-17,25,29-30,32H,8,12,18-20H2,1-2H3,(H,33,35)(H,34,37)
InChIKeyIVFACYXULSHOQC-UHFFFAOYSA-N
MW545.71 g/mol
LogP5.23
Rot. Bonds12

About [1-[[5-[(4-acetamidophenyl)sulfanylamino]-2-benzylpentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

[1-[[5-[(4-acetamidophenyl)sulfanylamino]-2-benzylpentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 144626157) has the molecular formula C31H35N3O4S and a molecular weight of 545.71 g/mol. Its IUPAC name is [1-[[5-[(4-acetamidophenyl)sulfanylamino]-2-benzylpentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.

Molecular Properties

Compound Name[1-[[5-[(4-acetamidophenyl)sulfanylamino]-2-benzylpentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
PubChem CID144626157
Molecular FormulaC31H35N3O4S
Molecular Weight545.71 g/mol
Exact Mass545.23
IUPAC Name[1-[[5-[(4-acetamidophenyl)sulfanylamino]-2-benzylpentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCC(=O)Nc1ccc(SNCCCC(Cc2ccccc2)C(=O)NC2c3ccccc3CC2OC(C)=O)cc1
InChIInChI=1S/C31H35N3O4S/c1-21(35)33-26-14-16-27(17-15-26)39-32-18-8-12-25(19-23-9-4-3-5-10-23)31(37)34-30-28-13-7-6-11-24(28)20-29(30)38-22(2)36/h3-7,9-11,13-17,25,29-30,32H,8,12,18-20H2,1-2H3,(H,33,35)(H,34,37)
InChIKeyIVFACYXULSHOQC-UHFFFAOYSA-N
XLogP5.23
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.71
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[5-[(4-acetamidophenyl)sulfanylamino]-2-benzylpentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The IUPAC name of [1-[[5-[(4-acetamidophenyl)sulfanylamino]-2-benzylpentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (CID 144626157) is [1-[[5-[(4-acetamidophenyl)sulfanylamino]-2-benzylpentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.
What is the SMILES notation for [1-[[5-[(4-acetamidophenyl)sulfanylamino]-2-benzylpentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The canonical SMILES for [1-[[5-[(4-acetamidophenyl)sulfanylamino]-2-benzylpentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is CC(=O)Nc1ccc(SNCCCC(Cc2ccccc2)C(=O)NC2c3ccccc3CC2OC(C)=O)cc1.
What is the InChIKey of [1-[[5-[(4-acetamidophenyl)sulfanylamino]-2-benzylpentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The InChIKey is IVFACYXULSHOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4S/c1-21(35)33-26-14-16-27(17-15-26)39-32-18-8-12-25(19-23-9-4-3-5-10-23)31(37)34-30-28-13-7-6-11-24(28)20-29(30)38-22(2)36/h3-7,9-11,13-17,25,29-30,32H,8,12,18-20H2,1-2H3,(H,33,35)(H,34,37).
What are the key properties of [1-[[5-[(4-acetamidophenyl)sulfanylamino]-2-benzylpentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
[1-[[5-[(4-acetamidophenyl)sulfanylamino]-2-benzylpentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 545.71 g/mol, XLogP of 5.23, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-[(4-acetamidophenyl)sulfanylamino]-2-benzylpentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 144626157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).