(1S)-6,6-dimethyl-3-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylic acid

C27H44N4O5 — CID 118674234

IUPAC(1S)-6,6-dimethyl-3-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C1=CCC(C)(C)[C@@H](C(=O)O)C1
InChIInChI=1S/C27H44N4O5/c1-26(2,3)36-25(34)30(7)14-13-29(6)17-20-18-31(22-10-8-9-15-35-22)28-23(20)19-11-12-27(4,5)21(16-19)24(32)33/h11,18,21-22H,8-10,12-17H2,1-7H3,(H,32,33)/t21-,22?/m1/s1
InChIKeyXQUZIHXAIQSRBW-ZMFCMNQTSA-N
MW504.67 g/mol
LogP4.79
Rot. Bonds8

About (1S)-6,6-dimethyl-3-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylic acid

(1S)-6,6-dimethyl-3-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 118674234) has the molecular formula C27H44N4O5 and a molecular weight of 504.67 g/mol. Its IUPAC name is (1S)-6,6-dimethyl-3-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-6,6-dimethyl-3-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID118674234
Molecular FormulaC27H44N4O5
Molecular Weight504.67 g/mol
Exact Mass504.33
IUPAC Name(1S)-6,6-dimethyl-3-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C1=CCC(C)(C)[C@@H](C(=O)O)C1
InChIInChI=1S/C27H44N4O5/c1-26(2,3)36-25(34)30(7)14-13-29(6)17-20-18-31(22-10-8-9-15-35-22)28-23(20)19-11-12-27(4,5)21(16-19)24(32)33/h11,18,21-22H,8-10,12-17H2,1-7H3,(H,32,33)/t21-,22?/m1/s1
InChIKeyXQUZIHXAIQSRBW-ZMFCMNQTSA-N
XLogP4.79
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S)-6,6-dimethyl-3-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-6,6-dimethyl-3-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S)-6,6-dimethyl-3-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 118674234) is (1S)-6,6-dimethyl-3-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S)-6,6-dimethyl-3-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S)-6,6-dimethyl-3-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylic acid is CN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C1=CCC(C)(C)[C@@H](C(=O)O)C1.
What is the InChIKey of (1S)-6,6-dimethyl-3-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XQUZIHXAIQSRBW-ZMFCMNQTSA-N. The full InChI is InChI=1S/C27H44N4O5/c1-26(2,3)36-25(34)30(7)14-13-29(6)17-20-18-31(22-10-8-9-15-35-22)28-23(20)19-11-12-27(4,5)21(16-19)24(32)33/h11,18,21-22H,8-10,12-17H2,1-7H3,(H,32,33)/t21-,22?/m1/s1.
What are the key properties of (1S)-6,6-dimethyl-3-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
(1S)-6,6-dimethyl-3-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 504.67 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6,6-dimethyl-3-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 118674234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).