(4-methyl-3-oxopent-4-enyl) N-[4-[[4-[(4-methyl-3-oxopent-4-enoxy)carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate

C27H42N2O6 — CID 129070830

IUPAC(4-methyl-3-oxopent-4-enyl) N-[4-[[4-[(4-methyl-3-oxopent-4-enoxy)carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
SMILESC=C(C)C(=O)CCOC(=O)NC1CCC(CC2CCC(NC(=O)OCCC(=O)C(=C)C)CC2)CC1
InChIInChI=1S/C27H42N2O6/c1-18(2)24(30)13-15-34-26(32)28-22-9-5-20(6-10-22)17-21-7-11-23(12-8-21)29-27(33)35-16-14-25(31)19(3)4/h20-23H,1,3,5-17H2,2,4H3,(H,28,32)(H,29,33)
InChIKeyVHDFZTXQTYQTDT-UHFFFAOYSA-N
MW490.64 g/mol
LogP5.02
Rot. Bonds12

About (4-methyl-3-oxopent-4-enyl) N-[4-[[4-[(4-methyl-3-oxopent-4-enoxy)carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate

(4-methyl-3-oxopent-4-enyl) N-[4-[[4-[(4-methyl-3-oxopent-4-enoxy)carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate (PubChem CID 129070830) has the molecular formula C27H42N2O6 and a molecular weight of 490.64 g/mol. Its IUPAC name is (4-methyl-3-oxopent-4-enyl) N-[4-[[4-[(4-methyl-3-oxopent-4-enoxy)carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name(4-methyl-3-oxopent-4-enyl) N-[4-[[4-[(4-methyl-3-oxopent-4-enoxy)carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
PubChem CID129070830
Molecular FormulaC27H42N2O6
Molecular Weight490.64 g/mol
Exact Mass490.30
IUPAC Name(4-methyl-3-oxopent-4-enyl) N-[4-[[4-[(4-methyl-3-oxopent-4-enoxy)carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
SMILESC=C(C)C(=O)CCOC(=O)NC1CCC(CC2CCC(NC(=O)OCCC(=O)C(=C)C)CC2)CC1
InChIInChI=1S/C27H42N2O6/c1-18(2)24(30)13-15-34-26(32)28-22-9-5-20(6-10-22)17-21-7-11-23(12-8-21)29-27(33)35-16-14-25(31)19(3)4/h20-23H,1,3,5-17H2,2,4H3,(H,28,32)(H,29,33)
InChIKeyVHDFZTXQTYQTDT-UHFFFAOYSA-N
XLogP5.02
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[[4-(methoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]-2-methylidenebutanoic acid
CID 154976396
amino N-[4-[[4-(aminooxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 126490326
methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 170941393
4-methoxybutyl 2-[4-[[4-[2-[4-[[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetate
CID 159322941
methyl N-[4-(cyclohexylmethyl)cyclohexyl]carbamate
CID 54392444
[4-[[4-[[4-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl prop-2-enoate
CID 89212123
[8-[[4-[[5-(2-methylprop-2-enoyloxy)-3-oxooctoxy]carbonylamino]cyclohexyl]carbamoyloxy]-6-oxooctan-4-yl] 2-methylprop-2-enoate
CID 54016557
2-(dibutylamino)ethyl N-[4-(cyclohexylmethyl)cyclohexyl]carbamate
CID 71191343
hexadecyl-[2-[[4-[[4-[2-[hexadecyl(dimethyl)azaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-dimethylazanium dibromide
CID 139432866
2-hydroxyethyl N-(4-propylcyclohexyl)carbamate
CID 79349163
ethyl N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamate;4-hydroxybutyl acetate
CID 91098128
(4-methyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 18739125

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-oxopent-4-enyl) N-[4-[[4-[(4-methyl-3-oxopent-4-enoxy)carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate?
The IUPAC name of (4-methyl-3-oxopent-4-enyl) N-[4-[[4-[(4-methyl-3-oxopent-4-enoxy)carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate (CID 129070830) is (4-methyl-3-oxopent-4-enyl) N-[4-[[4-[(4-methyl-3-oxopent-4-enoxy)carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for (4-methyl-3-oxopent-4-enyl) N-[4-[[4-[(4-methyl-3-oxopent-4-enoxy)carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate?
The canonical SMILES for (4-methyl-3-oxopent-4-enyl) N-[4-[[4-[(4-methyl-3-oxopent-4-enoxy)carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate is C=C(C)C(=O)CCOC(=O)NC1CCC(CC2CCC(NC(=O)OCCC(=O)C(=C)C)CC2)CC1.
What is the InChIKey of (4-methyl-3-oxopent-4-enyl) N-[4-[[4-[(4-methyl-3-oxopent-4-enoxy)carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate?
The InChIKey is VHDFZTXQTYQTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O6/c1-18(2)24(30)13-15-34-26(32)28-22-9-5-20(6-10-22)17-21-7-11-23(12-8-21)29-27(33)35-16-14-25(31)19(3)4/h20-23H,1,3,5-17H2,2,4H3,(H,28,32)(H,29,33).
What are the key properties of (4-methyl-3-oxopent-4-enyl) N-[4-[[4-[(4-methyl-3-oxopent-4-enoxy)carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate?
(4-methyl-3-oxopent-4-enyl) N-[4-[[4-[(4-methyl-3-oxopent-4-enoxy)carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate has a molecular weight of 490.64 g/mol, XLogP of 5.02, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxopent-4-enyl) N-[4-[[4-[(4-methyl-3-oxopent-4-enoxy)carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 129070830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).