4-[2-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxymethyl]-2-[(4-methylcyclohexyl)carbamoyloxymethyl]butoxy]-4-oxobutanoic acid

C33H53N3O9 — CID 59918345

IUPAC4-[2-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxymethyl]-2-[(4-methylcyclohexyl)carbamoyloxymethyl]butoxy]-4-oxobutanoic acid
SMILESCCC(COC(=O)CCC(=O)O)(COC(=O)NC1CCC(C)CC1)COC(=O)NC1CCC(CC2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C33H53N3O9/c1-3-33(19-43-30(40)17-16-29(38)39,20-44-31(41)35-27-10-4-23(2)5-11-27)21-45-32(42)36-28-14-8-25(9-15-28)18-24-6-12-26(13-7-24)34-22-37/h23-28H,3-21H2,1-2H3,(H,35,41)(H,36,42)(H,38,39)
InChIKeyXJVNGGZAAYHZMZ-UHFFFAOYSA-N
MW635.80 g/mol
LogP5.67
Rot. Bonds15

About 4-[2-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxymethyl]-2-[(4-methylcyclohexyl)carbamoyloxymethyl]butoxy]-4-oxobutanoic acid

4-[2-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxymethyl]-2-[(4-methylcyclohexyl)carbamoyloxymethyl]butoxy]-4-oxobutanoic acid (PubChem CID 59918345) has the molecular formula C33H53N3O9 and a molecular weight of 635.80 g/mol. Its IUPAC name is 4-[2-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxymethyl]-2-[(4-methylcyclohexyl)carbamoyloxymethyl]butoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxymethyl]-2-[(4-methylcyclohexyl)carbamoyloxymethyl]butoxy]-4-oxobutanoic acid
PubChem CID59918345
Molecular FormulaC33H53N3O9
Molecular Weight635.80 g/mol
Exact Mass635.38
IUPAC Name4-[2-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxymethyl]-2-[(4-methylcyclohexyl)carbamoyloxymethyl]butoxy]-4-oxobutanoic acid
SMILESCCC(COC(=O)CCC(=O)O)(COC(=O)NC1CCC(C)CC1)COC(=O)NC1CCC(CC2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C33H53N3O9/c1-3-33(19-43-30(40)17-16-29(38)39,20-44-31(41)35-27-10-4-23(2)5-11-27)21-45-32(42)36-28-14-8-25(9-15-28)18-24-6-12-26(13-7-24)34-22-37/h23-28H,3-21H2,1-2H3,(H,35,41)(H,36,42)(H,38,39)
InChIKeyXJVNGGZAAYHZMZ-UHFFFAOYSA-N
XLogP5.67
TPSA169.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.80
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxymethyl]-2-[(4-methylcyclohexyl)carbamoyloxymethyl]butoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxymethyl]-2-[(4-methylcyclohexyl)carbamoyloxymethyl]butoxy]-4-oxobutanoic acid (CID 59918345) is 4-[2-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxymethyl]-2-[(4-methylcyclohexyl)carbamoyloxymethyl]butoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxymethyl]-2-[(4-methylcyclohexyl)carbamoyloxymethyl]butoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxymethyl]-2-[(4-methylcyclohexyl)carbamoyloxymethyl]butoxy]-4-oxobutanoic acid is CCC(COC(=O)CCC(=O)O)(COC(=O)NC1CCC(C)CC1)COC(=O)NC1CCC(CC2CCC(N=C=O)CC2)CC1.
What is the InChIKey of 4-[2-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxymethyl]-2-[(4-methylcyclohexyl)carbamoyloxymethyl]butoxy]-4-oxobutanoic acid?
The InChIKey is XJVNGGZAAYHZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N3O9/c1-3-33(19-43-30(40)17-16-29(38)39,20-44-31(41)35-27-10-4-23(2)5-11-27)21-45-32(42)36-28-14-8-25(9-15-28)18-24-6-12-26(13-7-24)34-22-37/h23-28H,3-21H2,1-2H3,(H,35,41)(H,36,42)(H,38,39).
What are the key properties of 4-[2-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxymethyl]-2-[(4-methylcyclohexyl)carbamoyloxymethyl]butoxy]-4-oxobutanoic acid?
4-[2-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxymethyl]-2-[(4-methylcyclohexyl)carbamoyloxymethyl]butoxy]-4-oxobutanoic acid has a molecular weight of 635.80 g/mol, XLogP of 5.67, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxymethyl]-2-[(4-methylcyclohexyl)carbamoyloxymethyl]butoxy]-4-oxobutanoic acid is sourced from PubChem (CID 59918345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).