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

C39H54N2O7S — CID 22957743

IUPAC4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)c2cc(SCCCC(=O)O)c3c(NC(=O)OCC(C)C)cccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C39H54N2O7S/c1-9-38(5,6)26-17-18-31(29(22-26)39(7,8)10-2)47-20-13-19-40-36(45)28-23-32(49-21-12-16-33(42)43)34-27(35(28)44)14-11-15-30(34)41-37(46)48-24-25(3)4/h11,14-15,17-18,22-23,25,44H,9-10,12-13,16,19-21,24H2,1-8H3,(H,40,45)(H,41,46)(H,42,43)
InChIKeyCPZWSZGDIMMMFJ-UHFFFAOYSA-N
MW694.94 g/mol
LogP9.28
Rot. Bonds18

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

4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid (PubChem CID 22957743) has the molecular formula C39H54N2O7S and a molecular weight of 694.94 g/mol. Its IUPAC name is 4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid
PubChem CID22957743
Molecular FormulaC39H54N2O7S
Molecular Weight694.94 g/mol
Exact Mass694.37
IUPAC Name4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)c2cc(SCCCC(=O)O)c3c(NC(=O)OCC(C)C)cccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C39H54N2O7S/c1-9-38(5,6)26-17-18-31(29(22-26)39(7,8)10-2)47-20-13-19-40-36(45)28-23-32(49-21-12-16-33(42)43)34-27(35(28)44)14-11-15-30(34)41-37(46)48-24-25(3)4/h11,14-15,17-18,22-23,25,44H,9-10,12-13,16,19-21,24H2,1-8H3,(H,40,45)(H,41,46)(H,42,43)
InChIKeyCPZWSZGDIMMMFJ-UHFFFAOYSA-N
XLogP9.28
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.94
LogP ≤ 59.28
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-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid?
The IUPAC name of 4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid (CID 22957743) is 4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid?
The canonical SMILES for 4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid is CCC(C)(C)c1ccc(OCCCNC(=O)c2cc(SCCCC(=O)O)c3c(NC(=O)OCC(C)C)cccc3c2O)c(C(C)(C)CC)c1.
What is the InChIKey of 4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid?
The InChIKey is CPZWSZGDIMMMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N2O7S/c1-9-38(5,6)26-17-18-31(29(22-26)39(7,8)10-2)47-20-13-19-40-36(45)28-23-32(49-21-12-16-33(42)43)34-27(35(28)44)14-11-15-30(34)41-37(46)48-24-25(3)4/h11,14-15,17-18,22-23,25,44H,9-10,12-13,16,19-21,24H2,1-8H3,(H,40,45)(H,41,46)(H,42,43).
What are the key properties of 4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid?
4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid has a molecular weight of 694.94 g/mol, XLogP of 9.28, 18 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-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid is sourced from PubChem (CID 22957743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).