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

C27H31N3O2 — CID 52944799

IUPAC1-[(2S)-2-(5-tert-butyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
SMILESCC(C)(C)c1cnc(C(=O)[C@@H]2CCCN2C(=O)CCc2ccc(-c3ccccc3)cc2)[nH]1
InChIInChI=1S/C27H31N3O2/c1-27(2,3)23-18-28-26(29-23)25(32)22-10-7-17-30(22)24(31)16-13-19-11-14-21(15-12-19)20-8-5-4-6-9-20/h4-6,8-9,11-12,14-15,18,22H,7,10,13,16-17H2,1-3H3,(H,28,29)/t22-/m0/s1
InChIKeySTQVLMJJOHBUKI-QFIPXVFZSA-N
MW429.56 g/mol
LogP5.18
Rot. Bonds6

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

1-[(2S)-2-(5-tert-butyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one (PubChem CID 52944799) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[(2S)-2-(5-tert-butyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(5-tert-butyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
PubChem CID52944799
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name1-[(2S)-2-(5-tert-butyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
SMILESCC(C)(C)c1cnc(C(=O)[C@@H]2CCCN2C(=O)CCc2ccc(-c3ccccc3)cc2)[nH]1
InChIInChI=1S/C27H31N3O2/c1-27(2,3)23-18-28-26(29-23)25(32)22-10-7-17-30(22)24(31)16-13-19-11-14-21(15-12-19)20-8-5-4-6-9-20/h4-6,8-9,11-12,14-15,18,22H,7,10,13,16-17H2,1-3H3,(H,28,29)/t22-/m0/s1
InChIKeySTQVLMJJOHBUKI-QFIPXVFZSA-N
XLogP5.18
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.18
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-tert-butyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The IUPAC name of 1-[(2S)-2-(5-tert-butyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one (CID 52944799) is 1-[(2S)-2-(5-tert-butyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(5-tert-butyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-(5-tert-butyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one is CC(C)(C)c1cnc(C(=O)[C@@H]2CCCN2C(=O)CCc2ccc(-c3ccccc3)cc2)[nH]1.
What is the InChIKey of 1-[(2S)-2-(5-tert-butyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The InChIKey is STQVLMJJOHBUKI-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-27(2,3)23-18-28-26(29-23)25(32)22-10-7-17-30(22)24(31)16-13-19-11-14-21(15-12-19)20-8-5-4-6-9-20/h4-6,8-9,11-12,14-15,18,22H,7,10,13,16-17H2,1-3H3,(H,28,29)/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-(5-tert-butyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
1-[(2S)-2-(5-tert-butyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one has a molecular weight of 429.56 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(5-tert-butyl-1H-imidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one is sourced from PubChem (CID 52944799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).