methyl 3-methyl-2-[[3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate

C27H42N2O4 — CID 22422562

IUPACmethyl 3-methyl-2-[[3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate
SMILESCCCC1CCC(c2ccc(C(=O)NC(C(=O)NC(C(=O)OC)C(C)C)C(C)C)cc2)CC1
InChIInChI=1S/C27H42N2O4/c1-7-8-19-9-11-20(12-10-19)21-13-15-22(16-14-21)25(30)28-23(17(2)3)26(31)29-24(18(4)5)27(32)33-6/h13-20,23-24H,7-12H2,1-6H3,(H,28,30)(H,29,31)
InChIKeyJJBSOKGERYFEPR-UHFFFAOYSA-N
MW458.64 g/mol
LogP4.83
Rot. Bonds10

About methyl 3-methyl-2-[[3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate

methyl 3-methyl-2-[[3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate (PubChem CID 22422562) has the molecular formula C27H42N2O4 and a molecular weight of 458.64 g/mol. Its IUPAC name is methyl 3-methyl-2-[[3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate
PubChem CID22422562
Molecular FormulaC27H42N2O4
Molecular Weight458.64 g/mol
Exact Mass458.31
IUPAC Namemethyl 3-methyl-2-[[3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate
SMILESCCCC1CCC(c2ccc(C(=O)NC(C(=O)NC(C(=O)OC)C(C)C)C(C)C)cc2)CC1
InChIInChI=1S/C27H42N2O4/c1-7-8-19-9-11-20(12-10-19)21-13-15-22(16-14-21)25(30)28-23(17(2)3)26(31)29-24(18(4)5)27(32)33-6/h13-20,23-24H,7-12H2,1-6H3,(H,28,30)(H,29,31)
InChIKeyJJBSOKGERYFEPR-UHFFFAOYSA-N
XLogP4.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-methyl-2-[[3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate with MolForge

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Related Compounds

methyl (2R)-3-methyl-2-[[(2R)-3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate
CID 92654644
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[4-(4-pentylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate
CID 92654645
methyl 2-[4-(4-propylcyclohexyl)phenyl]propanoate
CID 70501855
N-(1-phenylethyl)-4-(4-propylcyclohexyl)benzamide
CID 3577393
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
4-cyclobutyl-N-propan-2-ylbenzamide
CID 174282086
methyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 92654575
methyl 2-[(4-cyclopentylbenzoyl)amino]propanoate
CID 110487402
methyl 2-[[4-(methoxymethyl)benzoyl]amino]-3-methylbutanoate
CID 43405155
1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione
CID 20503141
methyl 2-[[2-[(4-ethylcyclohexanecarbonyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 5322729
methyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate
CID 134179064

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate (CID 22422562) is methyl 3-methyl-2-[[3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate is CCCC1CCC(c2ccc(C(=O)NC(C(=O)NC(C(=O)OC)C(C)C)C(C)C)cc2)CC1.
What is the InChIKey of methyl 3-methyl-2-[[3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate?
The InChIKey is JJBSOKGERYFEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O4/c1-7-8-19-9-11-20(12-10-19)21-13-15-22(16-14-21)25(30)28-23(17(2)3)26(31)29-24(18(4)5)27(32)33-6/h13-20,23-24H,7-12H2,1-6H3,(H,28,30)(H,29,31).
What are the key properties of methyl 3-methyl-2-[[3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate?
methyl 3-methyl-2-[[3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate has a molecular weight of 458.64 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate is sourced from PubChem (CID 22422562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).