methyl 3-[3-[(4S)-5-cyclobutyl-2,6-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3-oxo-2-azoniabicyclo[4.1.0]heptan-2-yl]phenyl]-3-(1-cyclobutylethylcarbamoyl)pyrrolidine-1-carboxylate

C36H49N6O5+ — CID 163580333

IUPACmethyl 3-[3-[(4S)-5-cyclobutyl-2,6-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3-oxo-2-azoniabicyclo[4.1.0]heptan-2-yl]phenyl]-3-(1-cyclobutylethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(C(=O)NC(C)C2CCC2)(c2cccc([N+]3(C)C(=O)[C@@H](NC(=O)c4ccnn4C)C(C4CCC4)C4(C)CC43)c2)C1
InChIInChI=1S/C36H48N6O5/c1-22(23-9-6-10-23)38-33(45)36(16-18-41(21-36)34(46)47-5)25-13-8-14-26(19-25)42(4)28-20-35(28,2)29(24-11-7-12-24)30(32(42)44)39-31(43)27-15-17-37-40(27)3/h8,13-15,17,19,22-24,28-30H,6-7,9-12,16,18,20-21H2,1-5H3,(H-,38,39,43,45)/p+1/t22?,28?,29?,30-,35?,36?,42?/m0/s1
InChIKeyIIMXXZKMOVOQBN-XFHUMVLJSA-O
MW645.83 g/mol
LogP3.91
Rot. Bonds8

About methyl 3-[3-[(4S)-5-cyclobutyl-2,6-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3-oxo-2-azoniabicyclo[4.1.0]heptan-2-yl]phenyl]-3-(1-cyclobutylethylcarbamoyl)pyrrolidine-1-carboxylate

methyl 3-[3-[(4S)-5-cyclobutyl-2,6-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3-oxo-2-azoniabicyclo[4.1.0]heptan-2-yl]phenyl]-3-(1-cyclobutylethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 163580333) has the molecular formula C36H49N6O5+ and a molecular weight of 645.83 g/mol. Its IUPAC name is methyl 3-[3-[(4S)-5-cyclobutyl-2,6-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3-oxo-2-azoniabicyclo[4.1.0]heptan-2-yl]phenyl]-3-(1-cyclobutylethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[(4S)-5-cyclobutyl-2,6-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3-oxo-2-azoniabicyclo[4.1.0]heptan-2-yl]phenyl]-3-(1-cyclobutylethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID163580333
Molecular FormulaC36H49N6O5+
Molecular Weight645.83 g/mol
Exact Mass645.38
IUPAC Namemethyl 3-[3-[(4S)-5-cyclobutyl-2,6-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3-oxo-2-azoniabicyclo[4.1.0]heptan-2-yl]phenyl]-3-(1-cyclobutylethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(C(=O)NC(C)C2CCC2)(c2cccc([N+]3(C)C(=O)[C@@H](NC(=O)c4ccnn4C)C(C4CCC4)C4(C)CC43)c2)C1
InChIInChI=1S/C36H48N6O5/c1-22(23-9-6-10-23)38-33(45)36(16-18-41(21-36)34(46)47-5)25-13-8-14-26(19-25)42(4)28-20-35(28,2)29(24-11-7-12-24)30(32(42)44)39-31(43)27-15-17-37-40(27)3/h8,13-15,17,19,22-24,28-30H,6-7,9-12,16,18,20-21H2,1-5H3,(H-,38,39,43,45)/p+1/t22?,28?,29?,30-,35?,36?,42?/m0/s1
InChIKeyIIMXXZKMOVOQBN-XFHUMVLJSA-O
XLogP3.91
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.83
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl 3-[3-[(4S)-5-cyclobutyl-2,6-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3-oxo-2-azoniabicyclo[4.1.0]heptan-2-yl]phenyl]-3-(1-cyclobutylethylcarbamoyl)pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4S)-5-cyclobutyl-2,6-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3-oxo-2-azoniabicyclo[4.1.0]heptan-2-yl]phenyl]-3-(1-cyclobutylethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-[3-[(4S)-5-cyclobutyl-2,6-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3-oxo-2-azoniabicyclo[4.1.0]heptan-2-yl]phenyl]-3-(1-cyclobutylethylcarbamoyl)pyrrolidine-1-carboxylate (CID 163580333) is methyl 3-[3-[(4S)-5-cyclobutyl-2,6-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3-oxo-2-azoniabicyclo[4.1.0]heptan-2-yl]phenyl]-3-(1-cyclobutylethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-[3-[(4S)-5-cyclobutyl-2,6-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3-oxo-2-azoniabicyclo[4.1.0]heptan-2-yl]phenyl]-3-(1-cyclobutylethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-[3-[(4S)-5-cyclobutyl-2,6-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3-oxo-2-azoniabicyclo[4.1.0]heptan-2-yl]phenyl]-3-(1-cyclobutylethylcarbamoyl)pyrrolidine-1-carboxylate is COC(=O)N1CCC(C(=O)NC(C)C2CCC2)(c2cccc([N+]3(C)C(=O)[C@@H](NC(=O)c4ccnn4C)C(C4CCC4)C4(C)CC43)c2)C1.
What is the InChIKey of methyl 3-[3-[(4S)-5-cyclobutyl-2,6-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3-oxo-2-azoniabicyclo[4.1.0]heptan-2-yl]phenyl]-3-(1-cyclobutylethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is IIMXXZKMOVOQBN-XFHUMVLJSA-O. The full InChI is InChI=1S/C36H48N6O5/c1-22(23-9-6-10-23)38-33(45)36(16-18-41(21-36)34(46)47-5)25-13-8-14-26(19-25)42(4)28-20-35(28,2)29(24-11-7-12-24)30(32(42)44)39-31(43)27-15-17-37-40(27)3/h8,13-15,17,19,22-24,28-30H,6-7,9-12,16,18,20-21H2,1-5H3,(H-,38,39,43,45)/p+1/t22?,28?,29?,30-,35?,36?,42?/m0/s1.
What are the key properties of methyl 3-[3-[(4S)-5-cyclobutyl-2,6-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3-oxo-2-azoniabicyclo[4.1.0]heptan-2-yl]phenyl]-3-(1-cyclobutylethylcarbamoyl)pyrrolidine-1-carboxylate?
methyl 3-[3-[(4S)-5-cyclobutyl-2,6-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3-oxo-2-azoniabicyclo[4.1.0]heptan-2-yl]phenyl]-3-(1-cyclobutylethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 645.83 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4S)-5-cyclobutyl-2,6-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3-oxo-2-azoniabicyclo[4.1.0]heptan-2-yl]phenyl]-3-(1-cyclobutylethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 163580333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).