methyl 5-[ethyl(methyl)carbamoyl]-6,6-dimethyl-3-[4-[[methyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylate

C32H53N5O6 — CID 131985935

IUPACmethyl 5-[ethyl(methyl)carbamoyl]-6,6-dimethyl-3-[4-[[methyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylate
SMILESCCN(C)C(=O)C1C=C(c2nn(C3CCCCO3)cc2CN(C)CCNCC(=O)OC(C)(C)C)CC(C(=O)OC)C1(C)C
InChIInChI=1S/C32H53N5O6/c1-10-36(8)29(39)24-17-22(18-25(30(40)41-9)32(24,5)6)28-23(21-37(34-28)26-13-11-12-16-42-26)20-35(7)15-14-33-19-27(38)43-31(2,3)4/h17,21,24-26,33H,10-16,18-20H2,1-9H3
InChIKeyOCRFFHYWIZEXSM-UHFFFAOYSA-N
MW603.81 g/mol
LogP3.64
Rot. Bonds12

About methyl 5-[ethyl(methyl)carbamoyl]-6,6-dimethyl-3-[4-[[methyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylate

methyl 5-[ethyl(methyl)carbamoyl]-6,6-dimethyl-3-[4-[[methyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 131985935) has the molecular formula C32H53N5O6 and a molecular weight of 603.81 g/mol. Its IUPAC name is methyl 5-[ethyl(methyl)carbamoyl]-6,6-dimethyl-3-[4-[[methyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[ethyl(methyl)carbamoyl]-6,6-dimethyl-3-[4-[[methyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylate
PubChem CID131985935
Molecular FormulaC32H53N5O6
Molecular Weight603.81 g/mol
Exact Mass603.40
IUPAC Namemethyl 5-[ethyl(methyl)carbamoyl]-6,6-dimethyl-3-[4-[[methyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylate
SMILESCCN(C)C(=O)C1C=C(c2nn(C3CCCCO3)cc2CN(C)CCNCC(=O)OC(C)(C)C)CC(C(=O)OC)C1(C)C
InChIInChI=1S/C32H53N5O6/c1-10-36(8)29(39)24-17-22(18-25(30(40)41-9)32(24,5)6)28-23(21-37(34-28)26-13-11-12-16-42-26)20-35(7)15-14-33-19-27(38)43-31(2,3)4/h17,21,24-26,33H,10-16,18-20H2,1-9H3
InChIKeyOCRFFHYWIZEXSM-UHFFFAOYSA-N
XLogP3.64
TPSA115.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.81
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 5-[ethyl(methyl)carbamoyl]-6,6-dimethyl-3-[4-[[methyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[ethyl(methyl)carbamoyl]-6,6-dimethyl-3-[4-[[methyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 5-[ethyl(methyl)carbamoyl]-6,6-dimethyl-3-[4-[[methyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylate (CID 131985935) is methyl 5-[ethyl(methyl)carbamoyl]-6,6-dimethyl-3-[4-[[methyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 5-[ethyl(methyl)carbamoyl]-6,6-dimethyl-3-[4-[[methyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 5-[ethyl(methyl)carbamoyl]-6,6-dimethyl-3-[4-[[methyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylate is CCN(C)C(=O)C1C=C(c2nn(C3CCCCO3)cc2CN(C)CCNCC(=O)OC(C)(C)C)CC(C(=O)OC)C1(C)C.
What is the InChIKey of methyl 5-[ethyl(methyl)carbamoyl]-6,6-dimethyl-3-[4-[[methyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylate?
The InChIKey is OCRFFHYWIZEXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N5O6/c1-10-36(8)29(39)24-17-22(18-25(30(40)41-9)32(24,5)6)28-23(21-37(34-28)26-13-11-12-16-42-26)20-35(7)15-14-33-19-27(38)43-31(2,3)4/h17,21,24-26,33H,10-16,18-20H2,1-9H3.
What are the key properties of methyl 5-[ethyl(methyl)carbamoyl]-6,6-dimethyl-3-[4-[[methyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylate?
methyl 5-[ethyl(methyl)carbamoyl]-6,6-dimethyl-3-[4-[[methyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 603.81 g/mol, XLogP of 3.64, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[ethyl(methyl)carbamoyl]-6,6-dimethyl-3-[4-[[methyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 131985935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).