1-[(2S)-2-(5-benzyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one

C30H29N3O2 — CID 52944026

IUPAC1-[(2S)-2-(5-benzyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
SMILESO=C(c1ncc(Cc2ccccc2)[nH]1)[C@@H]1CCCN1C(=O)CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H29N3O2/c34-28(18-15-22-13-16-25(17-14-22)24-10-5-2-6-11-24)33-19-7-12-27(33)29(35)30-31-21-26(32-30)20-23-8-3-1-4-9-23/h1-6,8-11,13-14,16-17,21,27H,7,12,15,18-20H2,(H,31,32)/t27-/m0/s1
InChIKeyBEQRWDAFSLRGIH-MHZLTWQESA-N
MW463.58 g/mol
LogP5.47
Rot. Bonds8

About 1-[(2S)-2-(5-benzyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one

1-[(2S)-2-(5-benzyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one (PubChem CID 52944026) has the molecular formula C30H29N3O2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-[(2S)-2-(5-benzyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(5-benzyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
PubChem CID52944026
Molecular FormulaC30H29N3O2
Molecular Weight463.58 g/mol
Exact Mass463.23
IUPAC Name1-[(2S)-2-(5-benzyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
SMILESO=C(c1ncc(Cc2ccccc2)[nH]1)[C@@H]1CCCN1C(=O)CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H29N3O2/c34-28(18-15-22-13-16-25(17-14-22)24-10-5-2-6-11-24)33-19-7-12-27(33)29(35)30-31-21-26(32-30)20-23-8-3-1-4-9-23/h1-6,8-11,13-14,16-17,21,27H,7,12,15,18-20H2,(H,31,32)/t27-/m0/s1
InChIKeyBEQRWDAFSLRGIH-MHZLTWQESA-N
XLogP5.47
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(5-benzyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The IUPAC name of 1-[(2S)-2-(5-benzyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one (CID 52944026) is 1-[(2S)-2-(5-benzyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(5-benzyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-(5-benzyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one is O=C(c1ncc(Cc2ccccc2)[nH]1)[C@@H]1CCCN1C(=O)CCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[(2S)-2-(5-benzyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The InChIKey is BEQRWDAFSLRGIH-MHZLTWQESA-N. The full InChI is InChI=1S/C30H29N3O2/c34-28(18-15-22-13-16-25(17-14-22)24-10-5-2-6-11-24)33-19-7-12-27(33)29(35)30-31-21-26(32-30)20-23-8-3-1-4-9-23/h1-6,8-11,13-14,16-17,21,27H,7,12,15,18-20H2,(H,31,32)/t27-/m0/s1.
What are the key properties of 1-[(2S)-2-(5-benzyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
1-[(2S)-2-(5-benzyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one has a molecular weight of 463.58 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(5-benzyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one is sourced from PubChem (CID 52944026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).