2-[[2-[2,3-dihydro-1H-inden-5-ylcarbamoyl(pentyl)amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid

C28H36N2O3S — CID 59693395

IUPAC2-[[2-[2,3-dihydro-1H-inden-5-ylcarbamoyl(pentyl)amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCCCCN(C(=O)Nc1ccc2c(c1)CCC2)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIInChI=1S/C28H36N2O3S/c1-4-5-6-14-30(27(33)29-23-12-10-19-8-7-9-20(19)15-23)24-16-21-11-13-25(18-22(21)17-24)34-28(2,3)26(31)32/h10-13,15,18,24H,4-9,14,16-17H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyHRLJUGWZYIVKLX-UHFFFAOYSA-N
MW480.67 g/mol
LogP6.32
Rot. Bonds9

About 2-[[2-[2,3-dihydro-1H-inden-5-ylcarbamoyl(pentyl)amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid

2-[[2-[2,3-dihydro-1H-inden-5-ylcarbamoyl(pentyl)amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59693395) has the molecular formula C28H36N2O3S and a molecular weight of 480.67 g/mol. Its IUPAC name is 2-[[2-[2,3-dihydro-1H-inden-5-ylcarbamoyl(pentyl)amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[2,3-dihydro-1H-inden-5-ylcarbamoyl(pentyl)amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59693395
Molecular FormulaC28H36N2O3S
Molecular Weight480.67 g/mol
Exact Mass480.24
IUPAC Name2-[[2-[2,3-dihydro-1H-inden-5-ylcarbamoyl(pentyl)amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCCCCN(C(=O)Nc1ccc2c(c1)CCC2)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIInChI=1S/C28H36N2O3S/c1-4-5-6-14-30(27(33)29-23-12-10-19-8-7-9-20(19)15-23)24-16-21-11-13-25(18-22(21)17-24)34-28(2,3)26(31)32/h10-13,15,18,24H,4-9,14,16-17H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyHRLJUGWZYIVKLX-UHFFFAOYSA-N
XLogP6.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.67
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,3-dihydro-1H-inden-5-ylcarbamoyl(pentyl)amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[2,3-dihydro-1H-inden-5-ylcarbamoyl(pentyl)amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid (CID 59693395) is 2-[[2-[2,3-dihydro-1H-inden-5-ylcarbamoyl(pentyl)amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[2,3-dihydro-1H-inden-5-ylcarbamoyl(pentyl)amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[2,3-dihydro-1H-inden-5-ylcarbamoyl(pentyl)amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid is CCCCCN(C(=O)Nc1ccc2c(c1)CCC2)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1.
What is the InChIKey of 2-[[2-[2,3-dihydro-1H-inden-5-ylcarbamoyl(pentyl)amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is HRLJUGWZYIVKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3S/c1-4-5-6-14-30(27(33)29-23-12-10-19-8-7-9-20(19)15-23)24-16-21-11-13-25(18-22(21)17-24)34-28(2,3)26(31)32/h10-13,15,18,24H,4-9,14,16-17H2,1-3H3,(H,29,33)(H,31,32).
What are the key properties of 2-[[2-[2,3-dihydro-1H-inden-5-ylcarbamoyl(pentyl)amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid?
2-[[2-[2,3-dihydro-1H-inden-5-ylcarbamoyl(pentyl)amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 480.67 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2,3-dihydro-1H-inden-5-ylcarbamoyl(pentyl)amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59693395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).