3-ethyl-N-[(3S)-1-ethylpyrrolidin-3-yl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide

C29H32N4O2 — CID 126726354

IUPAC3-ethyl-N-[(3S)-1-ethylpyrrolidin-3-yl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCN1CC[C@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)C1
InChIInChI=1S/C29H32N4O2/c1-3-32-18-17-24(20-32)30-27(34)21-15-16-25-26(19-21)33(4-2)28(31-25)29(35,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,19,24,35H,3-4,17-18,20H2,1-2H3,(H,30,34)/t24-/m0/s1
InChIKeyCWTNTEMJCPNJRF-DEOSSOPVSA-N
MW468.60 g/mol
LogP4.16
Rot. Bonds7

About 3-ethyl-N-[(3S)-1-ethylpyrrolidin-3-yl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide

3-ethyl-N-[(3S)-1-ethylpyrrolidin-3-yl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 126726354) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-ethyl-N-[(3S)-1-ethylpyrrolidin-3-yl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(3S)-1-ethylpyrrolidin-3-yl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
PubChem CID126726354
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name3-ethyl-N-[(3S)-1-ethylpyrrolidin-3-yl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCN1CC[C@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)C1
InChIInChI=1S/C29H32N4O2/c1-3-32-18-17-24(20-32)30-27(34)21-15-16-25-26(19-21)33(4-2)28(31-25)29(35,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,19,24,35H,3-4,17-18,20H2,1-2H3,(H,30,34)/t24-/m0/s1
InChIKeyCWTNTEMJCPNJRF-DEOSSOPVSA-N
XLogP4.16
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(3S)-1-ethylpyrrolidin-3-yl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of 3-ethyl-N-[(3S)-1-ethylpyrrolidin-3-yl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide (CID 126726354) is 3-ethyl-N-[(3S)-1-ethylpyrrolidin-3-yl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(3S)-1-ethylpyrrolidin-3-yl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 3-ethyl-N-[(3S)-1-ethylpyrrolidin-3-yl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide is CCN1CC[C@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)C1.
What is the InChIKey of 3-ethyl-N-[(3S)-1-ethylpyrrolidin-3-yl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is CWTNTEMJCPNJRF-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-3-32-18-17-24(20-32)30-27(34)21-15-16-25-26(19-21)33(4-2)28(31-25)29(35,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,19,24,35H,3-4,17-18,20H2,1-2H3,(H,30,34)/t24-/m0/s1.
What are the key properties of 3-ethyl-N-[(3S)-1-ethylpyrrolidin-3-yl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
3-ethyl-N-[(3S)-1-ethylpyrrolidin-3-yl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(3S)-1-ethylpyrrolidin-3-yl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 126726354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).