(2R)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(1,2-diphenylethyl)-2-methylpyrrolidin-1-ium-1-carboxamide

C29H31N4O2S+ — CID 91576594

IUPAC(2R)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(1,2-diphenylethyl)-2-methylpyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)CSc1nc2ccccc2[nH]1)C(=O)NC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C29H30N4O2S/c1-21-11-10-18-33(21,27(34)20-36-28-30-24-16-8-9-17-25(24)31-28)29(35)32-26(23-14-6-3-7-15-23)19-22-12-4-2-5-13-22/h2-9,12-17,21,26H,10-11,18-20H2,1H3,(H-,30,31,32,35)/p+1/t21-,26?,33?/m1/s1
InChIKeyZXEGIAUTAKMEAX-HCEQOSGLSA-O
MW499.66 g/mol
LogP5.87
Rot. Bonds7

About (2R)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(1,2-diphenylethyl)-2-methylpyrrolidin-1-ium-1-carboxamide

(2R)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(1,2-diphenylethyl)-2-methylpyrrolidin-1-ium-1-carboxamide (PubChem CID 91576594) has the molecular formula C29H31N4O2S+ and a molecular weight of 499.66 g/mol. Its IUPAC name is (2R)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(1,2-diphenylethyl)-2-methylpyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(1,2-diphenylethyl)-2-methylpyrrolidin-1-ium-1-carboxamide
PubChem CID91576594
Molecular FormulaC29H31N4O2S+
Molecular Weight499.66 g/mol
Exact Mass499.22
IUPAC Name(2R)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(1,2-diphenylethyl)-2-methylpyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)CSc1nc2ccccc2[nH]1)C(=O)NC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C29H30N4O2S/c1-21-11-10-18-33(21,27(34)20-36-28-30-24-16-8-9-17-25(24)31-28)29(35)32-26(23-14-6-3-7-15-23)19-22-12-4-2-5-13-22/h2-9,12-17,21,26H,10-11,18-20H2,1H3,(H-,30,31,32,35)/p+1/t21-,26?,33?/m1/s1
InChIKeyZXEGIAUTAKMEAX-HCEQOSGLSA-O
XLogP5.87
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(1,2-diphenylethyl)-2-methylpyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(1,2-diphenylethyl)-2-methylpyrrolidin-1-ium-1-carboxamide (CID 91576594) is (2R)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(1,2-diphenylethyl)-2-methylpyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(1,2-diphenylethyl)-2-methylpyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(1,2-diphenylethyl)-2-methylpyrrolidin-1-ium-1-carboxamide is C[C@@H]1CCC[N+]1(C(=O)CSc1nc2ccccc2[nH]1)C(=O)NC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(1,2-diphenylethyl)-2-methylpyrrolidin-1-ium-1-carboxamide?
The InChIKey is ZXEGIAUTAKMEAX-HCEQOSGLSA-O. The full InChI is InChI=1S/C29H30N4O2S/c1-21-11-10-18-33(21,27(34)20-36-28-30-24-16-8-9-17-25(24)31-28)29(35)32-26(23-14-6-3-7-15-23)19-22-12-4-2-5-13-22/h2-9,12-17,21,26H,10-11,18-20H2,1H3,(H-,30,31,32,35)/p+1/t21-,26?,33?/m1/s1.
What are the key properties of (2R)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(1,2-diphenylethyl)-2-methylpyrrolidin-1-ium-1-carboxamide?
(2R)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(1,2-diphenylethyl)-2-methylpyrrolidin-1-ium-1-carboxamide has a molecular weight of 499.66 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(1,2-diphenylethyl)-2-methylpyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91576594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).