4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid

C31H38N2O7S — CID 22982363

IUPAC4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid
SMILESCc1ccc(OCCCNC(=O)c2cc(SCCCC(=O)O)c3c(NC(=O)OCC(C)C)cccc3c2O)c(C)c1
InChIInChI=1S/C31H38N2O7S/c1-19(2)18-40-31(38)33-24-9-5-8-22-28(24)26(41-15-6-10-27(34)35)17-23(29(22)36)30(37)32-13-7-14-39-25-12-11-20(3)16-21(25)4/h5,8-9,11-12,16-17,19,36H,6-7,10,13-15,18H2,1-4H3,(H,32,37)(H,33,38)(H,34,35)
InChIKeyPHMQQZFMTJDBHH-UHFFFAOYSA-N
MW582.72 g/mol
LogP6.52
Rot. Bonds14

About 4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid

4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid (PubChem CID 22982363) has the molecular formula C31H38N2O7S and a molecular weight of 582.72 g/mol. Its IUPAC name is 4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid
PubChem CID22982363
Molecular FormulaC31H38N2O7S
Molecular Weight582.72 g/mol
Exact Mass582.24
IUPAC Name4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid
SMILESCc1ccc(OCCCNC(=O)c2cc(SCCCC(=O)O)c3c(NC(=O)OCC(C)C)cccc3c2O)c(C)c1
InChIInChI=1S/C31H38N2O7S/c1-19(2)18-40-31(38)33-24-9-5-8-22-28(24)26(41-15-6-10-27(34)35)17-23(29(22)36)30(37)32-13-7-14-39-25-12-11-20(3)16-21(25)4/h5,8-9,11-12,16-17,19,36H,6-7,10,13-15,18H2,1-4H3,(H,32,37)(H,33,38)(H,34,35)
InChIKeyPHMQQZFMTJDBHH-UHFFFAOYSA-N
XLogP6.52
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid?
The IUPAC name of 4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid (CID 22982363) is 4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid?
The canonical SMILES for 4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid is Cc1ccc(OCCCNC(=O)c2cc(SCCCC(=O)O)c3c(NC(=O)OCC(C)C)cccc3c2O)c(C)c1.
What is the InChIKey of 4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid?
The InChIKey is PHMQQZFMTJDBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O7S/c1-19(2)18-40-31(38)33-24-9-5-8-22-28(24)26(41-15-6-10-27(34)35)17-23(29(22)36)30(37)32-13-7-14-39-25-12-11-20(3)16-21(25)4/h5,8-9,11-12,16-17,19,36H,6-7,10,13-15,18H2,1-4H3,(H,32,37)(H,33,38)(H,34,35).
What are the key properties of 4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid?
4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid has a molecular weight of 582.72 g/mol, XLogP of 6.52, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid is sourced from PubChem (CID 22982363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).