methyl 3-methyl-2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanoate

C20H36N2O4 — CID 3242508

IUPACmethyl 3-methyl-2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanoate
SMILESCCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NC(C(=O)OC)C(C)C
InChIInChI=1S/C20H36N2O4/c1-7-14(5)17(19(24)21-16(12(2)3)20(25)26-6)22-18(23)15-10-8-13(4)9-11-15/h12-17H,7-11H2,1-6H3,(H,21,24)(H,22,23)
InChIKeyBIODKAMHLHVLIO-UHFFFAOYSA-N
MW368.52 g/mol
LogP2.66
Rot. Bonds8

About methyl 3-methyl-2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanoate

methyl 3-methyl-2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanoate (PubChem CID 3242508) has the molecular formula C20H36N2O4 and a molecular weight of 368.52 g/mol. Its IUPAC name is methyl 3-methyl-2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanoate
PubChem CID3242508
Molecular FormulaC20H36N2O4
Molecular Weight368.52 g/mol
Exact Mass368.27
IUPAC Namemethyl 3-methyl-2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanoate
SMILESCCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NC(C(=O)OC)C(C)C
InChIInChI=1S/C20H36N2O4/c1-7-14(5)17(19(24)21-16(12(2)3)20(25)26-6)22-18(23)15-10-8-13(4)9-11-15/h12-17H,7-11H2,1-6H3,(H,21,24)(H,22,23)
InChIKeyBIODKAMHLHVLIO-UHFFFAOYSA-N
XLogP2.66
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanoate (CID 3242508) is methyl 3-methyl-2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanoate is CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NC(C(=O)OC)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanoate?
The InChIKey is BIODKAMHLHVLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O4/c1-7-14(5)17(19(24)21-16(12(2)3)20(25)26-6)22-18(23)15-10-8-13(4)9-11-15/h12-17H,7-11H2,1-6H3,(H,21,24)(H,22,23).
What are the key properties of methyl 3-methyl-2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanoate?
methyl 3-methyl-2-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanoate has a molecular weight of 368.52 g/mol, XLogP of 2.66, 8 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-methylcyclohexanecarbonyl)amino]pentanoyl]amino]butanoate is sourced from PubChem (CID 3242508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).