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

C26H46N2O8 — CID 58785273

IUPAC4-O-[[4-[[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate
SMILESCCC(C)NC(CC(=O)OCC1CCC(COC(=O)CC(NC(C)CC)C(=O)OC)CC1)C(=O)OC
InChIInChI=1S/C26H46N2O8/c1-7-17(3)27-21(25(31)33-5)13-23(29)35-15-19-9-11-20(12-10-19)16-36-24(30)14-22(26(32)34-6)28-18(4)8-2/h17-22,27-28H,7-16H2,1-6H3
InChIKeyZJYICSDFMPOCIA-UHFFFAOYSA-N
MW514.66 g/mol
LogP2.52
Rot. Bonds16

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

4-O-[[4-[[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate (PubChem CID 58785273) has the molecular formula C26H46N2O8 and a molecular weight of 514.66 g/mol. Its IUPAC name is 4-O-[[4-[[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate.

Molecular Properties

Compound Name4-O-[[4-[[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate
PubChem CID58785273
Molecular FormulaC26H46N2O8
Molecular Weight514.66 g/mol
Exact Mass514.33
IUPAC Name4-O-[[4-[[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate
SMILESCCC(C)NC(CC(=O)OCC1CCC(COC(=O)CC(NC(C)CC)C(=O)OC)CC1)C(=O)OC
InChIInChI=1S/C26H46N2O8/c1-7-17(3)27-21(25(31)33-5)13-23(29)35-15-19-9-11-20(12-10-19)16-36-24(30)14-22(26(32)34-6)28-18(4)8-2/h17-22,27-28H,7-16H2,1-6H3
InChIKeyZJYICSDFMPOCIA-UHFFFAOYSA-N
XLogP2.52
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[[4-[[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate?
The IUPAC name of 4-O-[[4-[[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate (CID 58785273) is 4-O-[[4-[[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate.
What is the SMILES notation for 4-O-[[4-[[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate?
The canonical SMILES for 4-O-[[4-[[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate is CCC(C)NC(CC(=O)OCC1CCC(COC(=O)CC(NC(C)CC)C(=O)OC)CC1)C(=O)OC.
What is the InChIKey of 4-O-[[4-[[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate?
The InChIKey is ZJYICSDFMPOCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O8/c1-7-17(3)27-21(25(31)33-5)13-23(29)35-15-19-9-11-20(12-10-19)16-36-24(30)14-22(26(32)34-6)28-18(4)8-2/h17-22,27-28H,7-16H2,1-6H3.
What are the key properties of 4-O-[[4-[[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate?
4-O-[[4-[[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate has a molecular weight of 514.66 g/mol, XLogP of 2.52, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[4-[[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate is sourced from PubChem (CID 58785273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).