1-[(2S)-2-[(2S)-2-(2-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one

C21H28N6O2 — CID 164615681

IUPAC1-[(2S)-2-[(2S)-2-(2-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESCn1nnc([C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CCCc2ccccc2)n1
InChIInChI=1S/C21H28N6O2/c1-25-23-20(22-24-25)17-11-6-15-27(17)21(29)18-12-7-14-26(18)19(28)13-5-10-16-8-3-2-4-9-16/h2-4,8-9,17-18H,5-7,10-15H2,1H3/t17-,18-/m0/s1
InChIKeyYTSVRWOPNMFYNN-ROUUACIJSA-N
MW396.50 g/mol
LogP1.89
Rot. Bonds6

About 1-[(2S)-2-[(2S)-2-(2-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one

1-[(2S)-2-[(2S)-2-(2-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 164615681) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-[(2S)-2-[(2S)-2-(2-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2S)-2-(2-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID164615681
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name1-[(2S)-2-[(2S)-2-(2-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESCn1nnc([C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CCCc2ccccc2)n1
InChIInChI=1S/C21H28N6O2/c1-25-23-20(22-24-25)17-11-6-15-27(17)21(29)18-12-7-14-26(18)19(28)13-5-10-16-8-3-2-4-9-16/h2-4,8-9,17-18H,5-7,10-15H2,1H3/t17-,18-/m0/s1
InChIKeyYTSVRWOPNMFYNN-ROUUACIJSA-N
XLogP1.89
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
CID 155518457
methyl (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 14013749
4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 3081017
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
4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 99768083
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 86951408
ethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 11704913
1-[2-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 91920652
benzyl (2S)-1-[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54563213

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2S)-2-(2-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(2S)-2-[(2S)-2-(2-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 164615681) is 1-[(2S)-2-[(2S)-2-(2-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(2S)-2-(2-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2S)-2-[(2S)-2-(2-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one is Cn1nnc([C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CCCc2ccccc2)n1.
What is the InChIKey of 1-[(2S)-2-[(2S)-2-(2-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is YTSVRWOPNMFYNN-ROUUACIJSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-25-23-20(22-24-25)17-11-6-15-27(17)21(29)18-12-7-14-26(18)19(28)13-5-10-16-8-3-2-4-9-16/h2-4,8-9,17-18H,5-7,10-15H2,1H3/t17-,18-/m0/s1.
What are the key properties of 1-[(2S)-2-[(2S)-2-(2-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(2S)-2-[(2S)-2-(2-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 396.50 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2S)-2-(2-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 164615681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).