(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide

C24H23N5O2S — CID 15949610

IUPAC(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1-n1cccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C24H23N5O2S/c30-22(16-32-24-26-17-8-1-2-9-18(17)27-24)29-15-7-12-21(29)23(31)25-19-10-3-4-11-20(19)28-13-5-6-14-28/h1-6,8-11,13-14,21H,7,12,15-16H2,(H,25,31)(H,26,27)/t21-/m0/s1
InChIKeyBQHHJAOVGQMBIV-NRFANRHFSA-N
MW445.55 g/mol
LogP4.08
Rot. Bonds6

About (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide

(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide (PubChem CID 15949610) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
PubChem CID15949610
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Name(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1-n1cccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C24H23N5O2S/c30-22(16-32-24-26-17-8-1-2-9-18(17)27-24)29-15-7-12-21(29)23(31)25-19-10-3-4-11-20(19)28-13-5-6-14-28/h1-6,8-11,13-14,21H,7,12,15-16H2,(H,25,31)(H,26,27)/t21-/m0/s1
InChIKeyBQHHJAOVGQMBIV-NRFANRHFSA-N
XLogP4.08
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide (CID 15949610) is (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide is O=C(Nc1ccccc1-n1cccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is BQHHJAOVGQMBIV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23N5O2S/c30-22(16-32-24-26-17-8-1-2-9-18(17)27-24)29-15-7-12-21(29)23(31)25-19-10-3-4-11-20(19)28-13-5-6-14-28/h1-6,8-11,13-14,21H,7,12,15-16H2,(H,25,31)(H,26,27)/t21-/m0/s1.
What are the key properties of (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 15949610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).