1-[(2S)-2-[(2S)-2-(1H-imidazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one

C23H28N4O3 — CID 10364110

IUPAC1-[(2S)-2-[(2S)-2-(1H-imidazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(c1ncc[nH]1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIInChI=1S/C23H28N4O3/c28-20(12-4-9-17-7-2-1-3-8-17)26-15-6-11-19(26)23(30)27-16-5-10-18(27)21(29)22-24-13-14-25-22/h1-3,7-8,13-14,18-19H,4-6,9-12,15-16H2,(H,24,25)/t18-,19-/m0/s1
InChIKeyIAIUUZOKWHEOBW-OALUTQOASA-N
MW408.50 g/mol
LogP2.60
Rot. Bonds7

About 1-[(2S)-2-[(2S)-2-(1H-imidazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one

1-[(2S)-2-[(2S)-2-(1H-imidazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 10364110) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[(2S)-2-[(2S)-2-(1H-imidazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2S)-2-(1H-imidazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID10364110
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name1-[(2S)-2-[(2S)-2-(1H-imidazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(c1ncc[nH]1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIInChI=1S/C23H28N4O3/c28-20(12-4-9-17-7-2-1-3-8-17)26-15-6-11-19(26)23(30)27-16-5-10-18(27)21(29)22-24-13-14-25-22/h1-3,7-8,13-14,18-19H,4-6,9-12,15-16H2,(H,24,25)/t18-,19-/m0/s1
InChIKeyIAIUUZOKWHEOBW-OALUTQOASA-N
XLogP2.60
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2S)-2-(1H-imidazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(2S)-2-[(2S)-2-(1H-imidazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 10364110) is 1-[(2S)-2-[(2S)-2-(1H-imidazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(2S)-2-(1H-imidazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2S)-2-[(2S)-2-(1H-imidazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one is O=C(c1ncc[nH]1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1.
What is the InChIKey of 1-[(2S)-2-[(2S)-2-(1H-imidazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is IAIUUZOKWHEOBW-OALUTQOASA-N. The full InChI is InChI=1S/C23H28N4O3/c28-20(12-4-9-17-7-2-1-3-8-17)26-15-6-11-19(26)23(30)27-16-5-10-18(27)21(29)22-24-13-14-25-22/h1-3,7-8,13-14,18-19H,4-6,9-12,15-16H2,(H,24,25)/t18-,19-/m0/s1.
What are the key properties of 1-[(2S)-2-[(2S)-2-(1H-imidazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(2S)-2-[(2S)-2-(1H-imidazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 408.50 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2S)-2-(1H-imidazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 10364110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).