oxiran-2-ylmethyl 4-[[(2-butyl-2-methylheptanoyl)amino]methylcarbamoyl]-8-carbamoyl-2,2,4,8-tetramethyl-6-(oxiran-2-ylmethoxymethyl)decanoate

C36H65N3O8 — CID 21301790

IUPACoxiran-2-ylmethyl 4-[[(2-butyl-2-methylheptanoyl)amino]methylcarbamoyl]-8-carbamoyl-2,2,4,8-tetramethyl-6-(oxiran-2-ylmethoxymethyl)decanoate
SMILESCCCCCC(C)(CCCC)C(=O)NCNC(=O)C(C)(CC(COCC1CO1)CC(C)(CC)C(N)=O)CC(C)(C)C(=O)OCC1CO1
InChIInChI=1S/C36H65N3O8/c1-9-12-14-16-35(7,15-13-10-2)30(41)38-25-39-31(42)36(8,24-33(4,5)32(43)47-23-28-22-46-28)18-26(19-44-20-27-21-45-27)17-34(6,11-3)29(37)40/h26-28H,9-25H2,1-8H3,(H2,37,40)(H,38,41)(H,39,42)
InChIKeyKAMNPGOUKJRGSB-UHFFFAOYSA-N
MW667.93 g/mol
LogP5.03
Rot. Bonds26

About oxiran-2-ylmethyl 4-[[(2-butyl-2-methylheptanoyl)amino]methylcarbamoyl]-8-carbamoyl-2,2,4,8-tetramethyl-6-(oxiran-2-ylmethoxymethyl)decanoate

oxiran-2-ylmethyl 4-[[(2-butyl-2-methylheptanoyl)amino]methylcarbamoyl]-8-carbamoyl-2,2,4,8-tetramethyl-6-(oxiran-2-ylmethoxymethyl)decanoate (PubChem CID 21301790) has the molecular formula C36H65N3O8 and a molecular weight of 667.93 g/mol. Its IUPAC name is oxiran-2-ylmethyl 4-[[(2-butyl-2-methylheptanoyl)amino]methylcarbamoyl]-8-carbamoyl-2,2,4,8-tetramethyl-6-(oxiran-2-ylmethoxymethyl)decanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 4-[[(2-butyl-2-methylheptanoyl)amino]methylcarbamoyl]-8-carbamoyl-2,2,4,8-tetramethyl-6-(oxiran-2-ylmethoxymethyl)decanoate
PubChem CID21301790
Molecular FormulaC36H65N3O8
Molecular Weight667.93 g/mol
Exact Mass667.48
IUPAC Nameoxiran-2-ylmethyl 4-[[(2-butyl-2-methylheptanoyl)amino]methylcarbamoyl]-8-carbamoyl-2,2,4,8-tetramethyl-6-(oxiran-2-ylmethoxymethyl)decanoate
SMILESCCCCCC(C)(CCCC)C(=O)NCNC(=O)C(C)(CC(COCC1CO1)CC(C)(CC)C(N)=O)CC(C)(C)C(=O)OCC1CO1
InChIInChI=1S/C36H65N3O8/c1-9-12-14-16-35(7,15-13-10-2)30(41)38-25-39-31(42)36(8,24-33(4,5)32(43)47-23-28-22-46-28)18-26(19-44-20-27-21-45-27)17-34(6,11-3)29(37)40/h26-28H,9-25H2,1-8H3,(H2,37,40)(H,38,41)(H,39,42)
InChIKeyKAMNPGOUKJRGSB-UHFFFAOYSA-N
XLogP5.03
TPSA161.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.93
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze oxiran-2-ylmethyl 4-[[(2-butyl-2-methylheptanoyl)amino]methylcarbamoyl]-8-carbamoyl-2,2,4,8-tetramethyl-6-(oxiran-2-ylmethoxymethyl)decanoate with MolForge

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Related Compounds

1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59790513
1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-hexyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;N'-methylethane-1,2-diamine
CID 158342239
1-O-(oxiran-2-ylmethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 122605121
oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate
CID 21350463
2-[2-(oxiran-2-ylmethoxymethyl)heptoxymethyl]oxirane
CID 87215006
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-benzoyl-2-methylbutyl)-2,4,4-trimethylpentanedioate
CID 23391469
2-methyl-2-(oxiran-2-ylmethyl)butanamide
CID 155124478
2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate
CID 21349115
oxiran-2-ylmethyl N-decylcarbamate
CID 102421283
5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 129174162
oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate
CID 58610629

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 4-[[(2-butyl-2-methylheptanoyl)amino]methylcarbamoyl]-8-carbamoyl-2,2,4,8-tetramethyl-6-(oxiran-2-ylmethoxymethyl)decanoate?
The IUPAC name of oxiran-2-ylmethyl 4-[[(2-butyl-2-methylheptanoyl)amino]methylcarbamoyl]-8-carbamoyl-2,2,4,8-tetramethyl-6-(oxiran-2-ylmethoxymethyl)decanoate (CID 21301790) is oxiran-2-ylmethyl 4-[[(2-butyl-2-methylheptanoyl)amino]methylcarbamoyl]-8-carbamoyl-2,2,4,8-tetramethyl-6-(oxiran-2-ylmethoxymethyl)decanoate.
What is the SMILES notation for oxiran-2-ylmethyl 4-[[(2-butyl-2-methylheptanoyl)amino]methylcarbamoyl]-8-carbamoyl-2,2,4,8-tetramethyl-6-(oxiran-2-ylmethoxymethyl)decanoate?
The canonical SMILES for oxiran-2-ylmethyl 4-[[(2-butyl-2-methylheptanoyl)amino]methylcarbamoyl]-8-carbamoyl-2,2,4,8-tetramethyl-6-(oxiran-2-ylmethoxymethyl)decanoate is CCCCCC(C)(CCCC)C(=O)NCNC(=O)C(C)(CC(COCC1CO1)CC(C)(CC)C(N)=O)CC(C)(C)C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 4-[[(2-butyl-2-methylheptanoyl)amino]methylcarbamoyl]-8-carbamoyl-2,2,4,8-tetramethyl-6-(oxiran-2-ylmethoxymethyl)decanoate?
The InChIKey is KAMNPGOUKJRGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H65N3O8/c1-9-12-14-16-35(7,15-13-10-2)30(41)38-25-39-31(42)36(8,24-33(4,5)32(43)47-23-28-22-46-28)18-26(19-44-20-27-21-45-27)17-34(6,11-3)29(37)40/h26-28H,9-25H2,1-8H3,(H2,37,40)(H,38,41)(H,39,42).
What are the key properties of oxiran-2-ylmethyl 4-[[(2-butyl-2-methylheptanoyl)amino]methylcarbamoyl]-8-carbamoyl-2,2,4,8-tetramethyl-6-(oxiran-2-ylmethoxymethyl)decanoate?
oxiran-2-ylmethyl 4-[[(2-butyl-2-methylheptanoyl)amino]methylcarbamoyl]-8-carbamoyl-2,2,4,8-tetramethyl-6-(oxiran-2-ylmethoxymethyl)decanoate has a molecular weight of 667.93 g/mol, XLogP of 5.03, 26 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 4-[[(2-butyl-2-methylheptanoyl)amino]methylcarbamoyl]-8-carbamoyl-2,2,4,8-tetramethyl-6-(oxiran-2-ylmethoxymethyl)decanoate is sourced from PubChem (CID 21301790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).