[3-hydroxy-3-methyl-1-[4-[4-phenyl-6-[[2-[4-[propanoyl(propan-2-yl)amino]cyclohexyl]acetyl]amino]pyridazin-3-yl]phenyl]cyclobutyl]carbamic acid

C36H45N5O5 — CID 121438975

IUPAC[3-hydroxy-3-methyl-1-[4-[4-phenyl-6-[[2-[4-[propanoyl(propan-2-yl)amino]cyclohexyl]acetyl]amino]pyridazin-3-yl]phenyl]cyclobutyl]carbamic acid
SMILESCCC(=O)N(C(C)C)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(NC(=O)O)CC(C)(O)C4)cc3)nn2)CC1
InChIInChI=1S/C36H45N5O5/c1-5-32(43)41(23(2)3)28-17-11-24(12-18-28)19-31(42)37-30-20-29(25-9-7-6-8-10-25)33(40-39-30)26-13-15-27(16-14-26)36(38-34(44)45)21-35(4,46)22-36/h6-10,13-16,20,23-24,28,38,46H,5,11-12,17-19,21-22H2,1-4H3,(H,44,45)(H,37,39,42)
InChIKeyWBKHVMNQJURONF-UHFFFAOYSA-N
MW627.79 g/mol
LogP6.35
Rot. Bonds10

About [3-hydroxy-3-methyl-1-[4-[4-phenyl-6-[[2-[4-[propanoyl(propan-2-yl)amino]cyclohexyl]acetyl]amino]pyridazin-3-yl]phenyl]cyclobutyl]carbamic acid

[3-hydroxy-3-methyl-1-[4-[4-phenyl-6-[[2-[4-[propanoyl(propan-2-yl)amino]cyclohexyl]acetyl]amino]pyridazin-3-yl]phenyl]cyclobutyl]carbamic acid (PubChem CID 121438975) has the molecular formula C36H45N5O5 and a molecular weight of 627.79 g/mol. Its IUPAC name is [3-hydroxy-3-methyl-1-[4-[4-phenyl-6-[[2-[4-[propanoyl(propan-2-yl)amino]cyclohexyl]acetyl]amino]pyridazin-3-yl]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[3-hydroxy-3-methyl-1-[4-[4-phenyl-6-[[2-[4-[propanoyl(propan-2-yl)amino]cyclohexyl]acetyl]amino]pyridazin-3-yl]phenyl]cyclobutyl]carbamic acid
PubChem CID121438975
Molecular FormulaC36H45N5O5
Molecular Weight627.79 g/mol
Exact Mass627.34
IUPAC Name[3-hydroxy-3-methyl-1-[4-[4-phenyl-6-[[2-[4-[propanoyl(propan-2-yl)amino]cyclohexyl]acetyl]amino]pyridazin-3-yl]phenyl]cyclobutyl]carbamic acid
SMILESCCC(=O)N(C(C)C)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(NC(=O)O)CC(C)(O)C4)cc3)nn2)CC1
InChIInChI=1S/C36H45N5O5/c1-5-32(43)41(23(2)3)28-17-11-24(12-18-28)19-31(42)37-30-20-29(25-9-7-6-8-10-25)33(40-39-30)26-13-15-27(16-14-26)36(38-34(44)45)21-35(4,46)22-36/h6-10,13-16,20,23-24,28,38,46H,5,11-12,17-19,21-22H2,1-4H3,(H,44,45)(H,37,39,42)
InChIKeyWBKHVMNQJURONF-UHFFFAOYSA-N
XLogP6.35
TPSA144.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [3-hydroxy-3-methyl-1-[4-[4-phenyl-6-[[2-[4-[propanoyl(propan-2-yl)amino]cyclohexyl]acetyl]amino]pyridazin-3-yl]phenyl]cyclobutyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-methyl-1-[4-[4-phenyl-6-[[2-[4-[propanoyl(propan-2-yl)amino]cyclohexyl]acetyl]amino]pyridazin-3-yl]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [3-hydroxy-3-methyl-1-[4-[4-phenyl-6-[[2-[4-[propanoyl(propan-2-yl)amino]cyclohexyl]acetyl]amino]pyridazin-3-yl]phenyl]cyclobutyl]carbamic acid (CID 121438975) is [3-hydroxy-3-methyl-1-[4-[4-phenyl-6-[[2-[4-[propanoyl(propan-2-yl)amino]cyclohexyl]acetyl]amino]pyridazin-3-yl]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [3-hydroxy-3-methyl-1-[4-[4-phenyl-6-[[2-[4-[propanoyl(propan-2-yl)amino]cyclohexyl]acetyl]amino]pyridazin-3-yl]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [3-hydroxy-3-methyl-1-[4-[4-phenyl-6-[[2-[4-[propanoyl(propan-2-yl)amino]cyclohexyl]acetyl]amino]pyridazin-3-yl]phenyl]cyclobutyl]carbamic acid is CCC(=O)N(C(C)C)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(NC(=O)O)CC(C)(O)C4)cc3)nn2)CC1.
What is the InChIKey of [3-hydroxy-3-methyl-1-[4-[4-phenyl-6-[[2-[4-[propanoyl(propan-2-yl)amino]cyclohexyl]acetyl]amino]pyridazin-3-yl]phenyl]cyclobutyl]carbamic acid?
The InChIKey is WBKHVMNQJURONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O5/c1-5-32(43)41(23(2)3)28-17-11-24(12-18-28)19-31(42)37-30-20-29(25-9-7-6-8-10-25)33(40-39-30)26-13-15-27(16-14-26)36(38-34(44)45)21-35(4,46)22-36/h6-10,13-16,20,23-24,28,38,46H,5,11-12,17-19,21-22H2,1-4H3,(H,44,45)(H,37,39,42).
What are the key properties of [3-hydroxy-3-methyl-1-[4-[4-phenyl-6-[[2-[4-[propanoyl(propan-2-yl)amino]cyclohexyl]acetyl]amino]pyridazin-3-yl]phenyl]cyclobutyl]carbamic acid?
[3-hydroxy-3-methyl-1-[4-[4-phenyl-6-[[2-[4-[propanoyl(propan-2-yl)amino]cyclohexyl]acetyl]amino]pyridazin-3-yl]phenyl]cyclobutyl]carbamic acid has a molecular weight of 627.79 g/mol, XLogP of 6.35, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-methyl-1-[4-[4-phenyl-6-[[2-[4-[propanoyl(propan-2-yl)amino]cyclohexyl]acetyl]amino]pyridazin-3-yl]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 121438975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).