dihexyl (2R)-2-[(3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-2-oxobutyl]butanedioate;methane

C30H52N2O7 — CID 158622781

IUPACdihexyl (2R)-2-[(3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-2-oxobutyl]butanedioate;methane
SMILESC.CCCCCCOC(=O)C[C@@H](CC(=O)[C@@H](C)Cc1nccn1C(=O)OC(C)(C)C)C(=O)OCCCCCC
InChIInChI=1S/C29H48N2O7.CH4/c1-7-9-11-13-17-36-26(33)21-23(27(34)37-18-14-12-10-8-2)20-24(32)22(3)19-25-30-15-16-31(25)28(35)38-29(4,5)6;/h15-16,22-23H,7-14,17-21H2,1-6H3;1H4/t22-,23+;/m0./s1
InChIKeyHYFCKHOWZSFVOD-PEADMDKFSA-N
MW552.75 g/mol
LogP6.69
Rot. Bonds18

About dihexyl (2R)-2-[(3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-2-oxobutyl]butanedioate;methane

dihexyl (2R)-2-[(3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-2-oxobutyl]butanedioate;methane (PubChem CID 158622781) has the molecular formula C30H52N2O7 and a molecular weight of 552.75 g/mol. Its IUPAC name is dihexyl (2R)-2-[(3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-2-oxobutyl]butanedioate;methane.

Molecular Properties

Compound Namedihexyl (2R)-2-[(3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-2-oxobutyl]butanedioate;methane
PubChem CID158622781
Molecular FormulaC30H52N2O7
Molecular Weight552.75 g/mol
Exact Mass552.38
IUPAC Namedihexyl (2R)-2-[(3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-2-oxobutyl]butanedioate;methane
SMILESC.CCCCCCOC(=O)C[C@@H](CC(=O)[C@@H](C)Cc1nccn1C(=O)OC(C)(C)C)C(=O)OCCCCCC
InChIInChI=1S/C29H48N2O7.CH4/c1-7-9-11-13-17-36-26(33)21-23(27(34)37-18-14-12-10-8-2)20-24(32)22(3)19-25-30-15-16-31(25)28(35)38-29(4,5)6;/h15-16,22-23H,7-14,17-21H2,1-6H3;1H4/t22-,23+;/m0./s1
InChIKeyHYFCKHOWZSFVOD-PEADMDKFSA-N
XLogP6.69
TPSA113.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dihexyl (2R)-2-[(3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-2-oxobutyl]butanedioate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dihexyl 2-ethylbutanedioate
CID 138539583
3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate
CID 5239431
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
dihexyl 2-benzylbutanedioate
CID 71443446
tris(octadec-9-enyl) propane-1,2,3-tricarboxylate
CID 57200988
6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-heptyldecanoate
CID 170076409
8-[heptyl-[3-(2-methylimidazol-1-yl)propyl]amino]octyl 2-hexyldecanoate
CID 170085593
7-[3-(2-methylimidazol-1-yl)propyl-octylamino]heptyl 2-octyldecanoate
CID 176869625
octyl 3,3,4-trimethylpentanoate
CID 174270900
didecyl 2-[(3-methylphenyl)methyl]butanedioate
CID 71443420
dipropyl 2-heptylbutanedioate
CID 174805118
hexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168741405

Frequently Asked Questions

What is the IUPAC name of dihexyl (2R)-2-[(3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-2-oxobutyl]butanedioate;methane?
The IUPAC name of dihexyl (2R)-2-[(3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-2-oxobutyl]butanedioate;methane (CID 158622781) is dihexyl (2R)-2-[(3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-2-oxobutyl]butanedioate;methane.
What is the SMILES notation for dihexyl (2R)-2-[(3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-2-oxobutyl]butanedioate;methane?
The canonical SMILES for dihexyl (2R)-2-[(3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-2-oxobutyl]butanedioate;methane is C.CCCCCCOC(=O)C[C@@H](CC(=O)[C@@H](C)Cc1nccn1C(=O)OC(C)(C)C)C(=O)OCCCCCC.
What is the InChIKey of dihexyl (2R)-2-[(3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-2-oxobutyl]butanedioate;methane?
The InChIKey is HYFCKHOWZSFVOD-PEADMDKFSA-N. The full InChI is InChI=1S/C29H48N2O7.CH4/c1-7-9-11-13-17-36-26(33)21-23(27(34)37-18-14-12-10-8-2)20-24(32)22(3)19-25-30-15-16-31(25)28(35)38-29(4,5)6;/h15-16,22-23H,7-14,17-21H2,1-6H3;1H4/t22-,23+;/m0./s1.
What are the key properties of dihexyl (2R)-2-[(3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-2-oxobutyl]butanedioate;methane?
dihexyl (2R)-2-[(3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-2-oxobutyl]butanedioate;methane has a molecular weight of 552.75 g/mol, XLogP of 6.69, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl (2R)-2-[(3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]-2-oxobutyl]butanedioate;methane is sourced from PubChem (CID 158622781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).