1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-phenylpentan-1-one

C23H30N4O2 — CID 164621268

IUPAC1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-phenylpentan-1-one
SMILESO=C(CCCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1ncc[nH]1
InChIInChI=1S/C23H30N4O2/c28-21(13-5-4-10-18-8-2-1-3-9-18)26-16-7-12-20(26)23(29)27-17-6-11-19(27)22-24-14-15-25-22/h1-3,8-9,14-15,19-20H,4-7,10-13,16-17H2,(H,24,25)/t19-,20-/m0/s1
InChIKeyQYANRHQYORHSTP-PMACEKPBSA-N
MW394.52 g/mol
LogP3.48
Rot. Bonds7

About 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-phenylpentan-1-one

1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-phenylpentan-1-one (PubChem CID 164621268) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-phenylpentan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-phenylpentan-1-one
PubChem CID164621268
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-phenylpentan-1-one
SMILESO=C(CCCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1ncc[nH]1
InChIInChI=1S/C23H30N4O2/c28-21(13-5-4-10-18-8-2-1-3-9-18)26-16-7-12-20(26)23(29)27-17-6-11-19(27)22-24-14-15-25-22/h1-3,8-9,14-15,19-20H,4-7,10-13,16-17H2,(H,24,25)/t19-,20-/m0/s1
InChIKeyQYANRHQYORHSTP-PMACEKPBSA-N
XLogP3.48
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-phenylpentan-1-one?
The IUPAC name of 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-phenylpentan-1-one (CID 164621268) is 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-phenylpentan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-phenylpentan-1-one?
The canonical SMILES for 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-phenylpentan-1-one is O=C(CCCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1ncc[nH]1.
What is the InChIKey of 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-phenylpentan-1-one?
The InChIKey is QYANRHQYORHSTP-PMACEKPBSA-N. The full InChI is InChI=1S/C23H30N4O2/c28-21(13-5-4-10-18-8-2-1-3-9-18)26-16-7-12-20(26)23(29)27-17-6-11-19(27)22-24-14-15-25-22/h1-3,8-9,14-15,19-20H,4-7,10-13,16-17H2,(H,24,25)/t19-,20-/m0/s1.
What are the key properties of 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-phenylpentan-1-one?
1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-phenylpentan-1-one has a molecular weight of 394.52 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-phenylpentan-1-one is sourced from PubChem (CID 164621268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).