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

C26H24N4O3S — CID 15949703

IUPAC(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1Oc1ccccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C26H24N4O3S/c31-24(17-34-26-28-19-11-4-5-12-20(19)29-26)30-16-8-14-22(30)25(32)27-21-13-6-7-15-23(21)33-18-9-2-1-3-10-18/h1-7,9-13,15,22H,8,14,16-17H2,(H,27,32)(H,28,29)/t22-/m0/s1
InChIKeyVVHIEIHZUOYBAF-QFIPXVFZSA-N
MW472.57 g/mol
LogP5.08
Rot. Bonds7

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

(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 15949703) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID15949703
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1Oc1ccccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C26H24N4O3S/c31-24(17-34-26-28-19-11-4-5-12-20(19)29-26)30-16-8-14-22(30)25(32)27-21-13-6-7-15-23(21)33-18-9-2-1-3-10-18/h1-7,9-13,15,22H,8,14,16-17H2,(H,27,32)(H,28,29)/t22-/m0/s1
InChIKeyVVHIEIHZUOYBAF-QFIPXVFZSA-N
XLogP5.08
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.08
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-phenoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide (CID 15949703) is (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide is O=C(Nc1ccccc1Oc1ccccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is VVHIEIHZUOYBAF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24N4O3S/c31-24(17-34-26-28-19-11-4-5-12-20(19)29-26)30-16-8-14-22(30)25(32)27-21-13-6-7-15-23(21)33-18-9-2-1-3-10-18/h1-7,9-13,15,22H,8,14,16-17H2,(H,27,32)(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 5.08, 7 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-phenoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 15949703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).