sodium 3-ethyl-2,2-dimethyl-5-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohexane-1-carboxylate

C29H49N4NaO5 — CID 118963116

IUPACsodium 3-ethyl-2,2-dimethyl-5-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohexane-1-carboxylate
SMILESCCC1CC(c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)CC(C(=O)[O-])C1(C)C.[Na+]
InChIInChI=1S/C29H50N4O5.Na/c1-9-22-16-20(17-23(26(34)35)29(22,5)6)25-21(19-33(30-25)24-12-10-11-15-37-24)18-31(7)13-14-32(8)27(36)38-28(2,3)4;/h19-20,22-24H,9-18H2,1-8H3,(H,34,35);/q;+1/p-1
InChIKeyWDICOPKDQQWVGS-UHFFFAOYSA-M
MW556.72 g/mol
LogP1.18
Rot. Bonds9

About sodium 3-ethyl-2,2-dimethyl-5-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohexane-1-carboxylate

sodium 3-ethyl-2,2-dimethyl-5-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohexane-1-carboxylate (PubChem CID 118963116) has the molecular formula C29H49N4NaO5 and a molecular weight of 556.72 g/mol. Its IUPAC name is sodium 3-ethyl-2,2-dimethyl-5-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namesodium 3-ethyl-2,2-dimethyl-5-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohexane-1-carboxylate
PubChem CID118963116
Molecular FormulaC29H49N4NaO5
Molecular Weight556.72 g/mol
Exact Mass556.36
IUPAC Namesodium 3-ethyl-2,2-dimethyl-5-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohexane-1-carboxylate
SMILESCCC1CC(c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)CC(C(=O)[O-])C1(C)C.[Na+]
InChIInChI=1S/C29H50N4O5.Na/c1-9-22-16-20(17-23(26(34)35)29(22,5)6)25-21(19-33(30-25)24-12-10-11-15-37-24)18-31(7)13-14-32(8)27(36)38-28(2,3)4;/h19-20,22-24H,9-18H2,1-8H3,(H,34,35);/q;+1/p-1
InChIKeyWDICOPKDQQWVGS-UHFFFAOYSA-M
XLogP1.18
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.72
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze sodium 3-ethyl-2,2-dimethyl-5-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 3-ethyl-2,2-dimethyl-5-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohexane-1-carboxylate?
The IUPAC name of sodium 3-ethyl-2,2-dimethyl-5-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohexane-1-carboxylate (CID 118963116) is sodium 3-ethyl-2,2-dimethyl-5-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for sodium 3-ethyl-2,2-dimethyl-5-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohexane-1-carboxylate?
The canonical SMILES for sodium 3-ethyl-2,2-dimethyl-5-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohexane-1-carboxylate is CCC1CC(c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)CC(C(=O)[O-])C1(C)C.[Na+].
What is the InChIKey of sodium 3-ethyl-2,2-dimethyl-5-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohexane-1-carboxylate?
The InChIKey is WDICOPKDQQWVGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H50N4O5.Na/c1-9-22-16-20(17-23(26(34)35)29(22,5)6)25-21(19-33(30-25)24-12-10-11-15-37-24)18-31(7)13-14-32(8)27(36)38-28(2,3)4;/h19-20,22-24H,9-18H2,1-8H3,(H,34,35);/q;+1/p-1.
What are the key properties of sodium 3-ethyl-2,2-dimethyl-5-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohexane-1-carboxylate?
sodium 3-ethyl-2,2-dimethyl-5-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohexane-1-carboxylate has a molecular weight of 556.72 g/mol, XLogP of 1.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-ethyl-2,2-dimethyl-5-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118963116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).