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

C36H64N2O8 — CID 163783004

IUPAC4-O-[[4-[[3-(butan-2-ylamino)-4-cyclohexyloxy-4-hydroxybutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-cyclohexyl 2-(butan-2-ylamino)butanedioate
SMILESCCC(C)NC(CC(=O)OCC1CCC(COC(=O)CC(NC(C)CC)C(O)OC2CCCCC2)CC1)C(=O)OC1CCCCC1
InChIInChI=1S/C36H64N2O8/c1-5-25(3)37-31(35(41)45-29-13-9-7-10-14-29)21-33(39)43-23-27-17-19-28(20-18-27)24-44-34(40)22-32(38-26(4)6-2)36(42)46-30-15-11-8-12-16-30/h25-32,35,37-38,41H,5-24H2,1-4H3
InChIKeyMQEWJHVDVSNKPC-UHFFFAOYSA-N
MW652.91 g/mol
LogP5.72
Rot. Bonds19

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

4-O-[[4-[[3-(butan-2-ylamino)-4-cyclohexyloxy-4-hydroxybutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-cyclohexyl 2-(butan-2-ylamino)butanedioate (PubChem CID 163783004) has the molecular formula C36H64N2O8 and a molecular weight of 652.91 g/mol. Its IUPAC name is 4-O-[[4-[[3-(butan-2-ylamino)-4-cyclohexyloxy-4-hydroxybutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-cyclohexyl 2-(butan-2-ylamino)butanedioate.

Molecular Properties

Compound Name4-O-[[4-[[3-(butan-2-ylamino)-4-cyclohexyloxy-4-hydroxybutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-cyclohexyl 2-(butan-2-ylamino)butanedioate
PubChem CID163783004
Molecular FormulaC36H64N2O8
Molecular Weight652.91 g/mol
Exact Mass652.47
IUPAC Name4-O-[[4-[[3-(butan-2-ylamino)-4-cyclohexyloxy-4-hydroxybutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-cyclohexyl 2-(butan-2-ylamino)butanedioate
SMILESCCC(C)NC(CC(=O)OCC1CCC(COC(=O)CC(NC(C)CC)C(O)OC2CCCCC2)CC1)C(=O)OC1CCCCC1
InChIInChI=1S/C36H64N2O8/c1-5-25(3)37-31(35(41)45-29-13-9-7-10-14-29)21-33(39)43-23-27-17-19-28(20-18-27)24-44-34(40)22-32(38-26(4)6-2)36(42)46-30-15-11-8-12-16-30/h25-32,35,37-38,41H,5-24H2,1-4H3
InChIKeyMQEWJHVDVSNKPC-UHFFFAOYSA-N
XLogP5.72
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.91
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-O-[[4-[[3-(butan-2-ylamino)-4-cyclohexyloxy-4-hydroxybutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-cyclohexyl 2-(butan-2-ylamino)butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[[4-[[3-(butan-2-ylamino)-4-cyclohexyloxy-4-hydroxybutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-cyclohexyl 2-(butan-2-ylamino)butanedioate?
The IUPAC name of 4-O-[[4-[[3-(butan-2-ylamino)-4-cyclohexyloxy-4-hydroxybutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-cyclohexyl 2-(butan-2-ylamino)butanedioate (CID 163783004) is 4-O-[[4-[[3-(butan-2-ylamino)-4-cyclohexyloxy-4-hydroxybutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-cyclohexyl 2-(butan-2-ylamino)butanedioate.
What is the SMILES notation for 4-O-[[4-[[3-(butan-2-ylamino)-4-cyclohexyloxy-4-hydroxybutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-cyclohexyl 2-(butan-2-ylamino)butanedioate?
The canonical SMILES for 4-O-[[4-[[3-(butan-2-ylamino)-4-cyclohexyloxy-4-hydroxybutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-cyclohexyl 2-(butan-2-ylamino)butanedioate is CCC(C)NC(CC(=O)OCC1CCC(COC(=O)CC(NC(C)CC)C(O)OC2CCCCC2)CC1)C(=O)OC1CCCCC1.
What is the InChIKey of 4-O-[[4-[[3-(butan-2-ylamino)-4-cyclohexyloxy-4-hydroxybutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-cyclohexyl 2-(butan-2-ylamino)butanedioate?
The InChIKey is MQEWJHVDVSNKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64N2O8/c1-5-25(3)37-31(35(41)45-29-13-9-7-10-14-29)21-33(39)43-23-27-17-19-28(20-18-27)24-44-34(40)22-32(38-26(4)6-2)36(42)46-30-15-11-8-12-16-30/h25-32,35,37-38,41H,5-24H2,1-4H3.
What are the key properties of 4-O-[[4-[[3-(butan-2-ylamino)-4-cyclohexyloxy-4-hydroxybutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-cyclohexyl 2-(butan-2-ylamino)butanedioate?
4-O-[[4-[[3-(butan-2-ylamino)-4-cyclohexyloxy-4-hydroxybutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-cyclohexyl 2-(butan-2-ylamino)butanedioate has a molecular weight of 652.91 g/mol, XLogP of 5.72, 19 rotatable bonds, 3 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-cyclohexyloxy-4-hydroxybutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-cyclohexyl 2-(butan-2-ylamino)butanedioate is sourced from PubChem (CID 163783004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).