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

C38H52N2O7S — CID 22957735

IUPAC3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)c2cc(SCCC(=O)O)c3c(NC(=O)OCC(C)C)cccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C38H52N2O7S/c1-9-37(5,6)25-15-16-30(28(21-25)38(7,8)10-2)46-19-12-18-39-35(44)27-22-31(48-20-17-32(41)42)33-26(34(27)43)13-11-14-29(33)40-36(45)47-23-24(3)4/h11,13-16,21-22,24,43H,9-10,12,17-20,23H2,1-8H3,(H,39,44)(H,40,45)(H,41,42)
InChIKeySNJAOVVSEITGNE-UHFFFAOYSA-N
MW680.91 g/mol
LogP8.89
Rot. Bonds17

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

3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid (PubChem CID 22957735) has the molecular formula C38H52N2O7S and a molecular weight of 680.91 g/mol. Its IUPAC name is 3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid
PubChem CID22957735
Molecular FormulaC38H52N2O7S
Molecular Weight680.91 g/mol
Exact Mass680.35
IUPAC Name3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)c2cc(SCCC(=O)O)c3c(NC(=O)OCC(C)C)cccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C38H52N2O7S/c1-9-37(5,6)25-15-16-30(28(21-25)38(7,8)10-2)46-19-12-18-39-35(44)27-22-31(48-20-17-32(41)42)33-26(34(27)43)13-11-14-29(33)40-36(45)47-23-24(3)4/h11,13-16,21-22,24,43H,9-10,12,17-20,23H2,1-8H3,(H,39,44)(H,40,45)(H,41,42)
InChIKeySNJAOVVSEITGNE-UHFFFAOYSA-N
XLogP8.89
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.91
LogP ≤ 58.89
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 3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid (CID 22957735) is 3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid is CCC(C)(C)c1ccc(OCCCNC(=O)c2cc(SCCC(=O)O)c3c(NC(=O)OCC(C)C)cccc3c2O)c(C(C)(C)CC)c1.
What is the InChIKey of 3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid?
The InChIKey is SNJAOVVSEITGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N2O7S/c1-9-37(5,6)25-15-16-30(28(21-25)38(7,8)10-2)46-19-12-18-39-35(44)27-22-31(48-20-17-32(41)42)33-26(34(27)43)13-11-14-29(33)40-36(45)47-23-24(3)4/h11,13-16,21-22,24,43H,9-10,12,17-20,23H2,1-8H3,(H,39,44)(H,40,45)(H,41,42).
What are the key properties of 3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid?
3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid has a molecular weight of 680.91 g/mol, XLogP of 8.89, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid is sourced from PubChem (CID 22957735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).