[1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

C22H34BN3O4 — CID 161455494

IUPAC[1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCc1ccc(N2CCC2C(=O)CC(CC2CC2)C(=O)NC(CC(C)C)B(O)O)nc1
InChIInChI=1S/C22H34BN3O4/c1-14(2)10-20(23(29)30)25-22(28)17(11-16-5-6-16)12-19(27)18-8-9-26(18)21-7-4-15(3)13-24-21/h4,7,13-14,16-18,20,29-30H,5-6,8-12H2,1-3H3,(H,25,28)
InChIKeyFZNMQWLSBORVIV-UHFFFAOYSA-N
MW415.34 g/mol
LogP1.89
Rot. Bonds11

About [1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

[1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 161455494) has the molecular formula C22H34BN3O4 and a molecular weight of 415.34 g/mol. Its IUPAC name is [1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID161455494
Molecular FormulaC22H34BN3O4
Molecular Weight415.34 g/mol
Exact Mass415.26
IUPAC Name[1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCc1ccc(N2CCC2C(=O)CC(CC2CC2)C(=O)NC(CC(C)C)B(O)O)nc1
InChIInChI=1S/C22H34BN3O4/c1-14(2)10-20(23(29)30)25-22(28)17(11-16-5-6-16)12-19(27)18-8-9-26(18)21-7-4-15(3)13-24-21/h4,7,13-14,16-18,20,29-30H,5-6,8-12H2,1-3H3,(H,25,28)
InChIKeyFZNMQWLSBORVIV-UHFFFAOYSA-N
XLogP1.89
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (CID 161455494) is [1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is Cc1ccc(N2CCC2C(=O)CC(CC2CC2)C(=O)NC(CC(C)C)B(O)O)nc1.
What is the InChIKey of [1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is FZNMQWLSBORVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BN3O4/c1-14(2)10-20(23(29)30)25-22(28)17(11-16-5-6-16)12-19(27)18-8-9-26(18)21-7-4-15(3)13-24-21/h4,7,13-14,16-18,20,29-30H,5-6,8-12H2,1-3H3,(H,25,28).
What are the key properties of [1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
[1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 415.34 g/mol, XLogP of 1.89, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 161455494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).