(4-methyl-3-oxopent-4-en-2-yl) N-[2,3-dimethyl-7-[(4-methyl-3-oxopent-4-en-2-yl)oxycarbonylamino]heptan-2-yl]carbamate

C23H38N2O6 — CID 129094156

IUPAC(4-methyl-3-oxopent-4-en-2-yl) N-[2,3-dimethyl-7-[(4-methyl-3-oxopent-4-en-2-yl)oxycarbonylamino]heptan-2-yl]carbamate
SMILESC=C(C)C(=O)C(C)OC(=O)NCCCCC(C)C(C)(C)NC(=O)OC(C)C(=O)C(=C)C
InChIInChI=1S/C23H38N2O6/c1-14(2)19(26)17(6)30-21(28)24-13-11-10-12-16(5)23(8,9)25-22(29)31-18(7)20(27)15(3)4/h16-18H,1,3,10-13H2,2,4-9H3,(H,24,28)(H,25,29)
InChIKeyJCPBHWAPKGICLV-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.09
Rot. Bonds13

About (4-methyl-3-oxopent-4-en-2-yl) N-[2,3-dimethyl-7-[(4-methyl-3-oxopent-4-en-2-yl)oxycarbonylamino]heptan-2-yl]carbamate

(4-methyl-3-oxopent-4-en-2-yl) N-[2,3-dimethyl-7-[(4-methyl-3-oxopent-4-en-2-yl)oxycarbonylamino]heptan-2-yl]carbamate (PubChem CID 129094156) has the molecular formula C23H38N2O6 and a molecular weight of 438.57 g/mol. Its IUPAC name is (4-methyl-3-oxopent-4-en-2-yl) N-[2,3-dimethyl-7-[(4-methyl-3-oxopent-4-en-2-yl)oxycarbonylamino]heptan-2-yl]carbamate.

Molecular Properties

Compound Name(4-methyl-3-oxopent-4-en-2-yl) N-[2,3-dimethyl-7-[(4-methyl-3-oxopent-4-en-2-yl)oxycarbonylamino]heptan-2-yl]carbamate
PubChem CID129094156
Molecular FormulaC23H38N2O6
Molecular Weight438.57 g/mol
Exact Mass438.27
IUPAC Name(4-methyl-3-oxopent-4-en-2-yl) N-[2,3-dimethyl-7-[(4-methyl-3-oxopent-4-en-2-yl)oxycarbonylamino]heptan-2-yl]carbamate
SMILESC=C(C)C(=O)C(C)OC(=O)NCCCCC(C)C(C)(C)NC(=O)OC(C)C(=O)C(=C)C
InChIInChI=1S/C23H38N2O6/c1-14(2)19(26)17(6)30-21(28)24-13-11-10-12-16(5)23(8,9)25-22(29)31-18(7)20(27)15(3)4/h16-18H,1,3,10-13H2,2,4-9H3,(H,24,28)(H,25,29)
InChIKeyJCPBHWAPKGICLV-UHFFFAOYSA-N
XLogP4.09
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-methyl-3-oxopent-4-en-2-yl) N-[2,3-dimethyl-7-[(4-methyl-3-oxopent-4-en-2-yl)oxycarbonylamino]heptan-2-yl]carbamate with MolForge

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Related Compounds

ethyl N-[7-(ethoxycarbonylamino)-2,3-dimethylheptan-2-yl]carbamate
CID 22635139
N-[6-(2,2-dimethylpropanoylamino)-5,6-dimethylheptyl]-2,2-dimethylpropanamide
CID 126680891
(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 7019609
[3-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecan-2-yl] acetate
CID 91168181
(4-methyl-3-oxopent-4-en-2-yl) N-ethenylcarbamate
CID 87670919
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate
CID 87998149
2-[2-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]propanoyloxy]propanoic acid
CID 170239407
[(2R)-1-amino-1-oxopropan-2-yl] N-decylcarbamate
CID 129383287
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate
CID 168910124

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-oxopent-4-en-2-yl) N-[2,3-dimethyl-7-[(4-methyl-3-oxopent-4-en-2-yl)oxycarbonylamino]heptan-2-yl]carbamate?
The IUPAC name of (4-methyl-3-oxopent-4-en-2-yl) N-[2,3-dimethyl-7-[(4-methyl-3-oxopent-4-en-2-yl)oxycarbonylamino]heptan-2-yl]carbamate (CID 129094156) is (4-methyl-3-oxopent-4-en-2-yl) N-[2,3-dimethyl-7-[(4-methyl-3-oxopent-4-en-2-yl)oxycarbonylamino]heptan-2-yl]carbamate.
What is the SMILES notation for (4-methyl-3-oxopent-4-en-2-yl) N-[2,3-dimethyl-7-[(4-methyl-3-oxopent-4-en-2-yl)oxycarbonylamino]heptan-2-yl]carbamate?
The canonical SMILES for (4-methyl-3-oxopent-4-en-2-yl) N-[2,3-dimethyl-7-[(4-methyl-3-oxopent-4-en-2-yl)oxycarbonylamino]heptan-2-yl]carbamate is C=C(C)C(=O)C(C)OC(=O)NCCCCC(C)C(C)(C)NC(=O)OC(C)C(=O)C(=C)C.
What is the InChIKey of (4-methyl-3-oxopent-4-en-2-yl) N-[2,3-dimethyl-7-[(4-methyl-3-oxopent-4-en-2-yl)oxycarbonylamino]heptan-2-yl]carbamate?
The InChIKey is JCPBHWAPKGICLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O6/c1-14(2)19(26)17(6)30-21(28)24-13-11-10-12-16(5)23(8,9)25-22(29)31-18(7)20(27)15(3)4/h16-18H,1,3,10-13H2,2,4-9H3,(H,24,28)(H,25,29).
What are the key properties of (4-methyl-3-oxopent-4-en-2-yl) N-[2,3-dimethyl-7-[(4-methyl-3-oxopent-4-en-2-yl)oxycarbonylamino]heptan-2-yl]carbamate?
(4-methyl-3-oxopent-4-en-2-yl) N-[2,3-dimethyl-7-[(4-methyl-3-oxopent-4-en-2-yl)oxycarbonylamino]heptan-2-yl]carbamate has a molecular weight of 438.57 g/mol, XLogP of 4.09, 13 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-en-2-yl) N-[2,3-dimethyl-7-[(4-methyl-3-oxopent-4-en-2-yl)oxycarbonylamino]heptan-2-yl]carbamate is sourced from PubChem (CID 129094156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).