3-[2-[(3S)-3-(1H-imidazol-5-ylmethylamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazole-5-carbonitrile

C31H29N7O5S — CID 66755119

About 3-[2-[(3S)-3-(1H-imidazol-5-ylmethylamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazole-5-carbonitrile

3-[2-[(3S)-3-(1H-imidazol-5-ylmethylamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazole-5-carbonitrile (PubChem CID 66755119) has the molecular formula C31H29N7O5S and a molecular weight of 611.68 g/mol. Its IUPAC name is 3-[2-[(3S)-3-(1H-imidazol-5-ylmethylamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[2-[(3S)-3-(1H-imidazol-5-ylmethylamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazole-5-carbonitrile
• PubChem CID: 66755119
• Molecular Formula: C31H29N7O5S
• Molecular Weight: 611.68 g/mol
• Exact Mass: 611.20
• IUPAC Name: 3-[2-[(3S)-3-(1H-imidazol-5-ylmethylamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazole-5-carbonitrile
• SMILES: COc1ccc(S(=O)(=O)n2c(=O)n(C(C(=O)N3CC[C@H](NCc4cnc[nH]4)C3)c3ccccc3)c3cc(C#N)ccc32)cc1
• InChI: InChI=1S/C31H29N7O5S/c1-43-25-8-10-26(11-9-25)44(41,42)38-27-12-7-21(16-32)15-28(27)37(31(38)40)29(22-5-3-2-4-6-22)30(39)36-14-13-23(19-36)34-18-24-17-33-20-35-24/h2-12,15,17,20,23,29,34H,13-14,18-19H2,1H3,(H,33,35)/t23-,29?/m0/s1
• InChIKey: XZWPLOPTTIUKHY-QASNXKAYSA-N
• XLogP: 2.62
• TPSA: 155.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.68
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-3-(1H-imidazol-5-ylmethylamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazole-5-carbonitrile?

The IUPAC name of 3-[2-[(3S)-3-(1H-imidazol-5-ylmethylamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazole-5-carbonitrile (CID 66755119) is 3-[2-[(3S)-3-(1H-imidazol-5-ylmethylamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazole-5-carbonitrile.

What is the SMILES notation for 3-[2-[(3S)-3-(1H-imidazol-5-ylmethylamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazole-5-carbonitrile?

The canonical SMILES for 3-[2-[(3S)-3-(1H-imidazol-5-ylmethylamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazole-5-carbonitrile is COc1ccc(S(=O)(=O)n2c(=O)n(C(C(=O)N3CC[C@H](NCc4cnc[nH]4)C3)c3ccccc3)c3cc(C#N)ccc32)cc1.

What is the InChIKey of 3-[2-[(3S)-3-(1H-imidazol-5-ylmethylamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazole-5-carbonitrile?

The InChIKey is XZWPLOPTTIUKHY-QASNXKAYSA-N. The full InChI is InChI=1S/C31H29N7O5S/c1-43-25-8-10-26(11-9-25)44(41,42)38-27-12-7-21(16-32)15-28(27)37(31(38)40)29(22-5-3-2-4-6-22)30(39)36-14-13-23(19-36)34-18-24-17-33-20-35-24/h2-12,15,17,20,23,29,34H,13-14,18-19H2,1H3,(H,33,35)/t23-,29?/m0/s1.

What are the key properties of 3-[2-[(3S)-3-(1H-imidazol-5-ylmethylamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazole-5-carbonitrile?

3-[2-[(3S)-3-(1H-imidazol-5-ylmethylamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazole-5-carbonitrile has a molecular weight of 611.68 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3S)-3-(1H-imidazol-5-ylmethylamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazole-5-carbonitrile is sourced from PubChem (CID 66755119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).