N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide

C38H40ClN3O7S — CID 135640644

About N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide

N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide (PubChem CID 135640644) has the molecular formula C38H40ClN3O7S and a molecular weight of 718.27 g/mol. Its IUPAC name is N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide
• PubChem CID: 135640644
• Molecular Formula: C38H40ClN3O7S
• Molecular Weight: 718.27 g/mol
• Exact Mass: 717.23
• IUPAC Name: N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)CC(C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(SC)cc1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C38H40ClN3O7S/c1-7-19(2)33(37-40-24-10-8-9-11-25(24)41-37)42-29(44)17-23(21-12-14-22(50-6)15-13-21)30-26(43)16-20(3)38(35(30)45)36(46)31-27(47-4)18-28(48-5)32(39)34(31)49-38/h8-15,18-20,23,33,45H,7,16-17H2,1-6H3,(H,40,41)(H,42,44)/t19-,20+,23?,33-,38-/m0/s1
• InChIKey: MBKORUWXWKWSOK-BGZFHTPYSA-N
• XLogP: 7.77
• TPSA: 139.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.27
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide?

The IUPAC name of N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide (CID 135640644) is N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide.

What is the SMILES notation for N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide?

The canonical SMILES for N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide is CC[C@H](C)[C@H](NC(=O)CC(C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(SC)cc1)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide?

The InChIKey is MBKORUWXWKWSOK-BGZFHTPYSA-N. The full InChI is InChI=1S/C38H40ClN3O7S/c1-7-19(2)33(37-40-24-10-8-9-11-25(24)41-37)42-29(44)17-23(21-12-14-22(50-6)15-13-21)30-26(43)16-20(3)38(35(30)45)36(46)31-27(47-4)18-28(48-5)32(39)34(31)49-38/h8-15,18-20,23,33,45H,7,16-17H2,1-6H3,(H,40,41)(H,42,44)/t19-,20+,23?,33-,38-/m0/s1.

What are the key properties of N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide?

N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide has a molecular weight of 718.27 g/mol, XLogP of 7.77, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 135640644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).