(5-methyl-2-propan-2-ylcyclohexyl) 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoyloxy]acetyl]amino]benzoate

C26H34N2O7 — CID 55427482

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoyloxy]acetyl]amino]benzoate
SMILESCC1CCC(C(C)C)C(OC(=O)c2ccccc2NC(=O)COC(=O)CCN2C(=O)CCC2=O)C1
InChIInChI=1S/C26H34N2O7/c1-16(2)18-9-8-17(3)14-21(18)35-26(33)19-6-4-5-7-20(19)27-22(29)15-34-25(32)12-13-28-23(30)10-11-24(28)31/h4-7,16-18,21H,8-15H2,1-3H3,(H,27,29)
InChIKeyUGFHQDIUWSSGIP-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.33
Rot. Bonds9

About (5-methyl-2-propan-2-ylcyclohexyl) 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoyloxy]acetyl]amino]benzoate

(5-methyl-2-propan-2-ylcyclohexyl) 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoyloxy]acetyl]amino]benzoate (PubChem CID 55427482) has the molecular formula C26H34N2O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoyloxy]acetyl]amino]benzoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoyloxy]acetyl]amino]benzoate
PubChem CID55427482
Molecular FormulaC26H34N2O7
Molecular Weight486.57 g/mol
Exact Mass486.24
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoyloxy]acetyl]amino]benzoate
SMILESCC1CCC(C(C)C)C(OC(=O)c2ccccc2NC(=O)COC(=O)CCN2C(=O)CCC2=O)C1
InChIInChI=1S/C26H34N2O7/c1-16(2)18-9-8-17(3)14-21(18)35-26(33)19-6-4-5-7-20(19)27-22(29)15-34-25(32)12-13-28-23(30)10-11-24(28)31/h4-7,16-18,21H,8-15H2,1-3H3,(H,27,29)
InChIKeyUGFHQDIUWSSGIP-UHFFFAOYSA-N
XLogP3.33
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 27926933
(5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate
CID 91731893
2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[2-oxo-2-(4-propoxycarbonylanilino)ethyl] benzene-1,2-dicarboxylate
CID 124580039
(5-methyl-2-propan-2-ylcyclohexyl) 2-aminobenzoate
CID 8633
N-ethyl-2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]benzamide
CID 166206981
(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
CID 71594437
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-iodobenzoate
CID 4004911
(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methylphenyl)sulfonylamino]benzoate
CID 3572871
[2-(2-methylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635390
(5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate
CID 63840761
(5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate
CID 63446666

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoyloxy]acetyl]amino]benzoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoyloxy]acetyl]amino]benzoate (CID 55427482) is (5-methyl-2-propan-2-ylcyclohexyl) 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoyloxy]acetyl]amino]benzoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoyloxy]acetyl]amino]benzoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoyloxy]acetyl]amino]benzoate is CC1CCC(C(C)C)C(OC(=O)c2ccccc2NC(=O)COC(=O)CCN2C(=O)CCC2=O)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoyloxy]acetyl]amino]benzoate?
The InChIKey is UGFHQDIUWSSGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O7/c1-16(2)18-9-8-17(3)14-21(18)35-26(33)19-6-4-5-7-20(19)27-22(29)15-34-25(32)12-13-28-23(30)10-11-24(28)31/h4-7,16-18,21H,8-15H2,1-3H3,(H,27,29).
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoyloxy]acetyl]amino]benzoate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoyloxy]acetyl]amino]benzoate has a molecular weight of 486.57 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoyloxy]acetyl]amino]benzoate is sourced from PubChem (CID 55427482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).