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

C20H26N6O2 — CID 155518457

IUPAC4-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1nn[nH]n1
InChIInChI=1S/C20H26N6O2/c27-18(12-4-9-15-7-2-1-3-8-15)25-13-6-11-17(25)20(28)26-14-5-10-16(26)19-21-23-24-22-19/h1-3,7-8,16-17H,4-6,9-14H2,(H,21,22,23,24)/t16-,17-/m0/s1
InChIKeyCNZVLWIOGRZDNB-IRXDYDNUSA-N
MW382.47 g/mol
LogP1.88
Rot. Bonds6

About 4-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one

4-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 155518457) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 4-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
PubChem CID155518457
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name4-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1nn[nH]n1
InChIInChI=1S/C20H26N6O2/c27-18(12-4-9-15-7-2-1-3-8-15)25-13-6-11-17(25)20(28)26-14-5-10-16(26)19-21-23-24-22-19/h1-3,7-8,16-17H,4-6,9-14H2,(H,21,22,23,24)/t16-,17-/m0/s1
InChIKeyCNZVLWIOGRZDNB-IRXDYDNUSA-N
XLogP1.88
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-[(2S)-2-(2-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 164615681
4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 3081017
methyl (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 14013749
4-phenyl-1-[2-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 15080758
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
1-[(2S)-2-[(2S)-2-(1,3-oxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 22864567
1-[(3S)-3-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbutan-1-one
CID 101154219
1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 70048516
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 86951408
benzyl (2S)-1-[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54563213
formyl 1-(6-phenylhexanoyl)pyrrolidine-2-carboxylate
CID 118553508
ethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 11704913

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one (CID 155518457) is 4-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one is O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1nn[nH]n1.
What is the InChIKey of 4-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is CNZVLWIOGRZDNB-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H26N6O2/c27-18(12-4-9-15-7-2-1-3-8-15)25-13-6-11-17(25)20(28)26-14-5-10-16(26)19-21-23-24-22-19/h1-3,7-8,16-17H,4-6,9-14H2,(H,21,22,23,24)/t16-,17-/m0/s1.
What are the key properties of 4-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
4-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 382.47 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 155518457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).