5-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one

C21H28N6O2 — CID 164610922

IUPAC5-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one
SMILESO=C(CCCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1nn[nH]n1
InChIInChI=1S/C21H28N6O2/c28-19(13-5-4-10-16-8-2-1-3-9-16)26-14-7-12-18(26)21(29)27-15-6-11-17(27)20-22-24-25-23-20/h1-3,8-9,17-18H,4-7,10-15H2,(H,22,23,24,25)/t17-,18-/m0/s1
InChIKeyZJHSIHHJVRODRN-ROUUACIJSA-N
MW396.50 g/mol
LogP2.27
Rot. Bonds7

About 5-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one

5-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one (PubChem CID 164610922) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 5-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one
PubChem CID164610922
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name5-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one
SMILESO=C(CCCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1nn[nH]n1
InChIInChI=1S/C21H28N6O2/c28-19(13-5-4-10-16-8-2-1-3-9-16)26-14-7-12-18(26)21(29)27-15-6-11-17(27)20-22-24-25-23-20/h1-3,8-9,17-18H,4-7,10-15H2,(H,22,23,24,25)/t17-,18-/m0/s1
InChIKeyZJHSIHHJVRODRN-ROUUACIJSA-N
XLogP2.27
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one?
The IUPAC name of 5-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one (CID 164610922) is 5-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one.
What is the SMILES notation for 5-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one?
The canonical SMILES for 5-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one is O=C(CCCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1nn[nH]n1.
What is the InChIKey of 5-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one?
The InChIKey is ZJHSIHHJVRODRN-ROUUACIJSA-N. The full InChI is InChI=1S/C21H28N6O2/c28-19(13-5-4-10-16-8-2-1-3-9-16)26-14-7-12-18(26)21(29)27-15-6-11-17(27)20-22-24-25-23-20/h1-3,8-9,17-18H,4-7,10-15H2,(H,22,23,24,25)/t17-,18-/m0/s1.
What are the key properties of 5-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one?
5-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one has a molecular weight of 396.50 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 164610922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).