4-O-[[4-[[3-(tert-butylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(tert-butylamino)butanedioate

C26H46N2O8 — CID 58785269

IUPAC4-O-[[4-[[3-(tert-butylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(tert-butylamino)butanedioate
SMILESCOC(=O)C(CC(=O)OCC1CCC(COC(=O)CC(NC(C)(C)C)C(=O)OC)CC1)NC(C)(C)C
InChIInChI=1S/C26H46N2O8/c1-25(2,3)27-19(23(31)33-7)13-21(29)35-15-17-9-11-18(12-10-17)16-36-22(30)14-20(24(32)34-8)28-26(4,5)6/h17-20,27-28H,9-16H2,1-8H3
InChIKeyGGUQYVXSJLHXOP-UHFFFAOYSA-N
MW514.66 g/mol
LogP2.52
Rot. Bonds12

About 4-O-[[4-[[3-(tert-butylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(tert-butylamino)butanedioate

4-O-[[4-[[3-(tert-butylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(tert-butylamino)butanedioate (PubChem CID 58785269) has the molecular formula C26H46N2O8 and a molecular weight of 514.66 g/mol. Its IUPAC name is 4-O-[[4-[[3-(tert-butylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(tert-butylamino)butanedioate.

Molecular Properties

Compound Name4-O-[[4-[[3-(tert-butylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(tert-butylamino)butanedioate
PubChem CID58785269
Molecular FormulaC26H46N2O8
Molecular Weight514.66 g/mol
Exact Mass514.33
IUPAC Name4-O-[[4-[[3-(tert-butylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(tert-butylamino)butanedioate
SMILESCOC(=O)C(CC(=O)OCC1CCC(COC(=O)CC(NC(C)(C)C)C(=O)OC)CC1)NC(C)(C)C
InChIInChI=1S/C26H46N2O8/c1-25(2,3)27-19(23(31)33-7)13-21(29)35-15-17-9-11-18(12-10-17)16-36-22(30)14-20(24(32)34-8)28-26(4,5)6/h17-20,27-28H,9-16H2,1-8H3
InChIKeyGGUQYVXSJLHXOP-UHFFFAOYSA-N
XLogP2.52
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-O-[[4-[[3-(tert-butylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(tert-butylamino)butanedioate with MolForge

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Related Compounds

4-O-[[4-[[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate
CID 58785273
cyclopropylmethyl methyl carbonate
CID 54535586
cyclopropylmethyl 3-oxobutanoate
CID 10012135
cyclopropylmethyl 3-(methylamino)-4-(5-methylhexylamino)-4-oxobutanoate
CID 146644733
cyclopropylmethyl 2-[(2-methylpropan-2-yl)oxy]acetate
CID 23518864
4-O-tert-butyl 1-O-methyl 2-(cyclopentylamino)butanedioate
CID 66586456
4-O-tert-butyl 1-O-methyl (2R)-2-(cyclopentylamino)butanedioate
CID 66586454
methyl 2-acetamido-3-(cyclopropylmethoxy)propanoate
CID 65443972
cyclopropylmethyl 2-(diethylcarbamoylamino)acetate
CID 71876608
cyclopropylmethyl 2-bromo-2-methylpropanoate
CID 134896391
methyl 2-(cyclopropylmethylamino)butanoate
CID 61001350
cyclopropylmethyl 2-methoxy-3-methylbutanoate
CID 156662867

Frequently Asked Questions

What is the IUPAC name of 4-O-[[4-[[3-(tert-butylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(tert-butylamino)butanedioate?
The IUPAC name of 4-O-[[4-[[3-(tert-butylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(tert-butylamino)butanedioate (CID 58785269) is 4-O-[[4-[[3-(tert-butylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(tert-butylamino)butanedioate.
What is the SMILES notation for 4-O-[[4-[[3-(tert-butylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(tert-butylamino)butanedioate?
The canonical SMILES for 4-O-[[4-[[3-(tert-butylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(tert-butylamino)butanedioate is COC(=O)C(CC(=O)OCC1CCC(COC(=O)CC(NC(C)(C)C)C(=O)OC)CC1)NC(C)(C)C.
What is the InChIKey of 4-O-[[4-[[3-(tert-butylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(tert-butylamino)butanedioate?
The InChIKey is GGUQYVXSJLHXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O8/c1-25(2,3)27-19(23(31)33-7)13-21(29)35-15-17-9-11-18(12-10-17)16-36-22(30)14-20(24(32)34-8)28-26(4,5)6/h17-20,27-28H,9-16H2,1-8H3.
What are the key properties of 4-O-[[4-[[3-(tert-butylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(tert-butylamino)butanedioate?
4-O-[[4-[[3-(tert-butylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(tert-butylamino)butanedioate has a molecular weight of 514.66 g/mol, XLogP of 2.52, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[4-[[3-(tert-butylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(tert-butylamino)butanedioate is sourced from PubChem (CID 58785269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).