[1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C33H42N4O5 — CID 11490056

About [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

[1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 11490056) has the molecular formula C33H42N4O5 and a molecular weight of 574.72 g/mol. Its IUPAC name is [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

• Compound Name: [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
• PubChem CID: 11490056
• Molecular Formula: C33H42N4O5
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.32
• IUPAC Name: [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
• SMILES: CCCC[C@H](NC(=O)OCC1(COc2nnc(C)cc2-c2ccccc2)CCC1)C(O)C(=O)N[C@H](C)c1ccccc1
• InChI: InChI=1S/C33H42N4O5/c1-4-5-17-28(29(38)30(39)34-24(3)25-13-8-6-9-14-25)35-32(40)42-22-33(18-12-19-33)21-41-31-27(20-23(2)36-37-31)26-15-10-7-11-16-26/h6-11,13-16,20,24,28-29,38H,4-5,12,17-19,21-22H2,1-3H3,(H,34,39)(H,35,40)/t24-,28+,29?/m1/s1
• InChIKey: XZKYBBZJAZESKV-AZKAAPSKSA-N
• XLogP: 5.52
• TPSA: 122.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

The IUPAC name of [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 11490056) is [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

What is the SMILES notation for [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

The canonical SMILES for [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)OCC1(COc2nnc(C)cc2-c2ccccc2)CCC1)C(O)C(=O)N[C@H](C)c1ccccc1.

What is the InChIKey of [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

The InChIKey is XZKYBBZJAZESKV-AZKAAPSKSA-N. The full InChI is InChI=1S/C33H42N4O5/c1-4-5-17-28(29(38)30(39)34-24(3)25-13-8-6-9-14-25)35-32(40)42-22-33(18-12-19-33)21-41-31-27(20-23(2)36-37-31)26-15-10-7-11-16-26/h6-11,13-16,20,24,28-29,38H,4-5,12,17-19,21-22H2,1-3H3,(H,34,39)(H,35,40)/t24-,28+,29?/m1/s1.

What are the key properties of [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

[1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 574.72 g/mol, XLogP of 5.52, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 11490056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).