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

C21H28N6O2 — CID 164620049

IUPAC1-[(2S)-2-[(2S)-2-(1-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESCn1nnnc1[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIInChI=1S/C21H28N6O2/c1-25-20(22-23-24-25)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
InChIKeyFPTFECKYRZDSFJ-ROUUACIJSA-N
MW396.50 g/mol
LogP1.89
Rot. Bonds6

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

1-[(2S)-2-[(2S)-2-(1-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 164620049) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-[(2S)-2-[(2S)-2-(1-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2S)-2-(1-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID164620049
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name1-[(2S)-2-[(2S)-2-(1-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESCn1nnnc1[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIInChI=1S/C21H28N6O2/c1-25-20(22-23-24-25)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
InChIKeyFPTFECKYRZDSFJ-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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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2S)-2-(1-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(2S)-2-[(2S)-2-(1-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 164620049) is 1-[(2S)-2-[(2S)-2-(1-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(2S)-2-(1-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2S)-2-[(2S)-2-(1-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one is Cn1nnnc1[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1.
What is the InChIKey of 1-[(2S)-2-[(2S)-2-(1-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is FPTFECKYRZDSFJ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-25-20(22-23-24-25)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-(1-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(2S)-2-[(2S)-2-(1-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-(1-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 164620049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).