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

IUPAC3-[2-[(3S)-3-(1H-imidazol-5-ylmethylamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazole-5-carbonitrile
SMILESCOc1ccc(S(=O)(=O)n2c(=O)n(C(C(=O)N3CC[C@H](NCc4cnc[nH]4)C3)c3ccccc3)c3cc(C#N)ccc32)cc1
InChIInChI=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
InChIKeyXZWPLOPTTIUKHY-QASNXKAYSA-N
MW611.68 g/mol
LogP2.62
Rot. Bonds9

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 Name3-[2-[(3S)-3-(1H-imidazol-5-ylmethylamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazole-5-carbonitrile
PubChem CID66755119
Molecular FormulaC31H29N7O5S
Molecular Weight611.68 g/mol
Exact Mass611.20
IUPAC Name3-[2-[(3S)-3-(1H-imidazol-5-ylmethylamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazole-5-carbonitrile
SMILESCOc1ccc(S(=O)(=O)n2c(=O)n(C(C(=O)N3CC[C@H](NCc4cnc[nH]4)C3)c3ccccc3)c3cc(C#N)ccc32)cc1
InChIInChI=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
InChIKeyXZWPLOPTTIUKHY-QASNXKAYSA-N
XLogP2.62
TPSA155.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.68
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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).