2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxy-8-(5-hydroxy-4-oxopentyl)sulfanylnaphthalen-1-yl]carbamate

C40H56N2O7S — CID 58884232

About 2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxy-8-(5-hydroxy-4-oxopentyl)sulfanylnaphthalen-1-yl]carbamate

2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxy-8-(5-hydroxy-4-oxopentyl)sulfanylnaphthalen-1-yl]carbamate (PubChem CID 58884232) has the molecular formula C40H56N2O7S and a molecular weight of 708.96 g/mol. Its IUPAC name is 2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxy-8-(5-hydroxy-4-oxopentyl)sulfanylnaphthalen-1-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxy-8-(5-hydroxy-4-oxopentyl)sulfanylnaphthalen-1-yl]carbamate
• PubChem CID: 58884232
• Molecular Formula: C40H56N2O7S
• Molecular Weight: 708.96 g/mol
• Exact Mass: 708.38
• IUPAC Name: 2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxy-8-(5-hydroxy-4-oxopentyl)sulfanylnaphthalen-1-yl]carbamate
• SMILES: CCC(C)(C)c1ccc(OCCCNC(=O)c2cc(SCCCC(=O)CO)c3c(NC(=O)OCC(C)C)cccc3c2O)c(C(C)(C)CC)c1
• InChI: InChI=1S/C40H56N2O7S/c1-9-39(5,6)27-17-18-33(31(22-27)40(7,8)10-2)48-20-13-19-41-37(46)30-23-34(50-21-12-14-28(44)24-43)35-29(36(30)45)15-11-16-32(35)42-38(47)49-25-26(3)4/h11,15-18,22-23,26,43,45H,9-10,12-14,19-21,24-25H2,1-8H3,(H,41,46)(H,42,47)
• InChIKey: BRHGUOKSWRDNGU-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.96
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxy-8-(5-hydroxy-4-oxopentyl)sulfanylnaphthalen-1-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxy-8-(5-hydroxy-4-oxopentyl)sulfanylnaphthalen-1-yl]carbamate (CID 58884232) is 2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxy-8-(5-hydroxy-4-oxopentyl)sulfanylnaphthalen-1-yl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxy-8-(5-hydroxy-4-oxopentyl)sulfanylnaphthalen-1-yl]carbamate?

The canonical SMILES for 2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxy-8-(5-hydroxy-4-oxopentyl)sulfanylnaphthalen-1-yl]carbamate is CCC(C)(C)c1ccc(OCCCNC(=O)c2cc(SCCCC(=O)CO)c3c(NC(=O)OCC(C)C)cccc3c2O)c(C(C)(C)CC)c1.

What is the InChIKey of 2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxy-8-(5-hydroxy-4-oxopentyl)sulfanylnaphthalen-1-yl]carbamate?

The InChIKey is BRHGUOKSWRDNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N2O7S/c1-9-39(5,6)27-17-18-33(31(22-27)40(7,8)10-2)48-20-13-19-41-37(46)30-23-34(50-21-12-14-28(44)24-43)35-29(36(30)45)15-11-16-32(35)42-38(47)49-25-26(3)4/h11,15-18,22-23,26,43,45H,9-10,12-14,19-21,24-25H2,1-8H3,(H,41,46)(H,42,47).

What are the key properties of 2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxy-8-(5-hydroxy-4-oxopentyl)sulfanylnaphthalen-1-yl]carbamate?

2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxy-8-(5-hydroxy-4-oxopentyl)sulfanylnaphthalen-1-yl]carbamate has a molecular weight of 708.96 g/mol, XLogP of 8.76, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxy-8-(5-hydroxy-4-oxopentyl)sulfanylnaphthalen-1-yl]carbamate is sourced from PubChem (CID 58884232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).