methyl 2-methyl-3-[[4-[4-(4-propan-2-ylphenyl)butanoylamino]cyclohexanecarbonyl]amino]propanoate

C25H38N2O4 — CID 169416174

IUPACmethyl 2-methyl-3-[[4-[4-(4-propan-2-ylphenyl)butanoylamino]cyclohexanecarbonyl]amino]propanoate
SMILESCOC(=O)C(C)CNC(=O)C1CCC(NC(=O)CCCc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C25H38N2O4/c1-17(2)20-10-8-19(9-11-20)6-5-7-23(28)27-22-14-12-21(13-15-22)24(29)26-16-18(3)25(30)31-4/h8-11,17-18,21-22H,5-7,12-16H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyWRQFTRRAFQKWJA-UHFFFAOYSA-N
MW430.59 g/mol
LogP3.73
Rot. Bonds10

About methyl 2-methyl-3-[[4-[4-(4-propan-2-ylphenyl)butanoylamino]cyclohexanecarbonyl]amino]propanoate

methyl 2-methyl-3-[[4-[4-(4-propan-2-ylphenyl)butanoylamino]cyclohexanecarbonyl]amino]propanoate (PubChem CID 169416174) has the molecular formula C25H38N2O4 and a molecular weight of 430.59 g/mol. Its IUPAC name is methyl 2-methyl-3-[[4-[4-(4-propan-2-ylphenyl)butanoylamino]cyclohexanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[4-[4-(4-propan-2-ylphenyl)butanoylamino]cyclohexanecarbonyl]amino]propanoate
PubChem CID169416174
Molecular FormulaC25H38N2O4
Molecular Weight430.59 g/mol
Exact Mass430.28
IUPAC Namemethyl 2-methyl-3-[[4-[4-(4-propan-2-ylphenyl)butanoylamino]cyclohexanecarbonyl]amino]propanoate
SMILESCOC(=O)C(C)CNC(=O)C1CCC(NC(=O)CCCc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C25H38N2O4/c1-17(2)20-10-8-19(9-11-20)6-5-7-23(28)27-22-14-12-21(13-15-22)24(29)26-16-18(3)25(30)31-4/h8-11,17-18,21-22H,5-7,12-16H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyWRQFTRRAFQKWJA-UHFFFAOYSA-N
XLogP3.73
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-methyl-3-[[4-[4-(4-propan-2-ylphenyl)butanoylamino]cyclohexanecarbonyl]amino]propanoate with MolForge

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Related Compounds

N-cyclopentyl-3-(4-propan-2-ylphenyl)propanamide
CID 19221387
4-[3-(4-propan-2-ylphenyl)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673587
N-cyclopropyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110406403
N-[2-[3-(4-propan-2-ylphenyl)propanoylamino]ethyl]cyclohexanecarboxamide
CID 55806046
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(4-propan-2-ylphenyl)butanamide
CID 157013290
N-(4-aminocyclohexyl)-6-(4-methoxyphenyl)hexanamide;hydrochloride
CID 119476012
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]cyclopentanecarboxamide
CID 119525287
4-[(4-propan-2-ylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672608
3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid
CID 82224317
N-[4-(cyclopropylamino)-4-oxobutyl]cyclopropanecarboxamide
CID 84505349
4-[4-(3,4-dichlorophenyl)butanoylamino]cyclohexane-1-carboxylic acid
CID 119229226
4-(4-methoxyphenyl)-N-piperidin-4-ylbutanamide;hydrochloride
CID 119385919

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[4-[4-(4-propan-2-ylphenyl)butanoylamino]cyclohexanecarbonyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-3-[[4-[4-(4-propan-2-ylphenyl)butanoylamino]cyclohexanecarbonyl]amino]propanoate (CID 169416174) is methyl 2-methyl-3-[[4-[4-(4-propan-2-ylphenyl)butanoylamino]cyclohexanecarbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[[4-[4-(4-propan-2-ylphenyl)butanoylamino]cyclohexanecarbonyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[[4-[4-(4-propan-2-ylphenyl)butanoylamino]cyclohexanecarbonyl]amino]propanoate is COC(=O)C(C)CNC(=O)C1CCC(NC(=O)CCCc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of methyl 2-methyl-3-[[4-[4-(4-propan-2-ylphenyl)butanoylamino]cyclohexanecarbonyl]amino]propanoate?
The InChIKey is WRQFTRRAFQKWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O4/c1-17(2)20-10-8-19(9-11-20)6-5-7-23(28)27-22-14-12-21(13-15-22)24(29)26-16-18(3)25(30)31-4/h8-11,17-18,21-22H,5-7,12-16H2,1-4H3,(H,26,29)(H,27,28).
What are the key properties of methyl 2-methyl-3-[[4-[4-(4-propan-2-ylphenyl)butanoylamino]cyclohexanecarbonyl]amino]propanoate?
methyl 2-methyl-3-[[4-[4-(4-propan-2-ylphenyl)butanoylamino]cyclohexanecarbonyl]amino]propanoate has a molecular weight of 430.59 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[4-[4-(4-propan-2-ylphenyl)butanoylamino]cyclohexanecarbonyl]amino]propanoate is sourced from PubChem (CID 169416174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).