N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide

C39H45N3O7S — CID 163094366

About N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide (PubChem CID 163094366) has the molecular formula C39H45N3O7S and a molecular weight of 699.87 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide
• PubChem CID: 163094366
• Molecular Formula: C39H45N3O7S
• Molecular Weight: 699.87 g/mol
• Exact Mass: 699.30
• IUPAC Name: N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide
• SMILES: COc1ccc(C(CC(=O)NC(CCSC)c2nc3ccccc3[nH]2)c2c(O)cc3c(c2O)C(=O)OC(C)CCCC(=O)CCCC=C3)cc1
• InChI: InChI=1S/C39H45N3O7S/c1-24-10-9-13-27(43)12-6-4-5-11-26-22-33(44)36(37(46)35(26)39(47)49-24)29(25-16-18-28(48-2)19-17-25)23-34(45)40-32(20-21-50-3)38-41-30-14-7-8-15-31(30)42-38/h5,7-8,11,14-19,22,24,29,32,44,46H,4,6,9-10,12-13,20-21,23H2,1-3H3,(H,40,45)(H,41,42)
• InChIKey: NWSGSCFUYDSURM-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 150.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.87
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide?

The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide (CID 163094366) is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide.

What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide?

The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide is COc1ccc(C(CC(=O)NC(CCSC)c2nc3ccccc3[nH]2)c2c(O)cc3c(c2O)C(=O)OC(C)CCCC(=O)CCCC=C3)cc1.

What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide?

The InChIKey is NWSGSCFUYDSURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O7S/c1-24-10-9-13-27(43)12-6-4-5-11-26-22-33(44)36(37(46)35(26)39(47)49-24)29(25-16-18-28(48-2)19-17-25)23-34(45)40-32(20-21-50-3)38-41-30-14-7-8-15-31(30)42-38/h5,7-8,11,14-19,22,24,29,32,44,46H,4,6,9-10,12-13,20-21,23H2,1-3H3,(H,40,45)(H,41,42).

What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide?

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide has a molecular weight of 699.87 g/mol, XLogP of 7.60, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 163094366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).