N'-(cyclohexylmethyl)-2-ethyl-6-(6-hydroxy-4-methyl-5-oxohexyl)-N-phenylheptanediamide

C29H46N2O4 — CID 165069723

IUPACN'-(cyclohexylmethyl)-2-ethyl-6-(6-hydroxy-4-methyl-5-oxohexyl)-N-phenylheptanediamide
SMILESCCC(CCCC(CCCC(C)C(=O)CO)C(=O)NCC1CCCCC1)C(=O)Nc1ccccc1
InChIInChI=1S/C29H46N2O4/c1-3-24(29(35)31-26-18-8-5-9-19-26)15-11-17-25(16-10-12-22(2)27(33)21-32)28(34)30-20-23-13-6-4-7-14-23/h5,8-9,18-19,22-25,32H,3-4,6-7,10-17,20-21H2,1-2H3,(H,30,34)(H,31,35)
InChIKeySOEMLGCMUHRHKT-UHFFFAOYSA-N
MW486.70 g/mol
LogP5.50
Rot. Bonds16

About N'-(cyclohexylmethyl)-2-ethyl-6-(6-hydroxy-4-methyl-5-oxohexyl)-N-phenylheptanediamide

N'-(cyclohexylmethyl)-2-ethyl-6-(6-hydroxy-4-methyl-5-oxohexyl)-N-phenylheptanediamide (PubChem CID 165069723) has the molecular formula C29H46N2O4 and a molecular weight of 486.70 g/mol. Its IUPAC name is N'-(cyclohexylmethyl)-2-ethyl-6-(6-hydroxy-4-methyl-5-oxohexyl)-N-phenylheptanediamide.

Molecular Properties

Compound NameN'-(cyclohexylmethyl)-2-ethyl-6-(6-hydroxy-4-methyl-5-oxohexyl)-N-phenylheptanediamide
PubChem CID165069723
Molecular FormulaC29H46N2O4
Molecular Weight486.70 g/mol
Exact Mass486.35
IUPAC NameN'-(cyclohexylmethyl)-2-ethyl-6-(6-hydroxy-4-methyl-5-oxohexyl)-N-phenylheptanediamide
SMILESCCC(CCCC(CCCC(C)C(=O)CO)C(=O)NCC1CCCCC1)C(=O)Nc1ccccc1
InChIInChI=1S/C29H46N2O4/c1-3-24(29(35)31-26-18-8-5-9-19-26)15-11-17-25(16-10-12-22(2)27(33)21-32)28(34)30-20-23-13-6-4-7-14-23/h5,8-9,18-19,22-25,32H,3-4,6-7,10-17,20-21H2,1-2H3,(H,30,34)(H,31,35)
InChIKeySOEMLGCMUHRHKT-UHFFFAOYSA-N
XLogP5.50
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-ethyl-8-hydroxy-6-methyl-7-oxooctanamide
CID 164954061
N-cyclooctyl-2-ethyl-8-hydroxy-6-methyl-7-oxooctanamide
CID 165053172
N-[(2S,3R)-1-(cyclohexylmethylamino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 30785525
(2S)-N-(cyclohexylmethyl)-2-phenoxypropanamide
CID 95900718
5-amino-N-(cyclohexylmethyl)-2-methylpentanamide
CID 104683632
(2R)-N-(cyclohexylmethyl)-2-(dimethylamino)-2-phenylacetamide
CID 100566223
2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]propanoic acid
CID 10366251
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(cyclohexylmethyl)propanamide
CID 120758491
3-[[4-[2-(cyclopentylmethyl)butanoylamino]benzoyl]amino]propanoic acid
CID 119222956
N-[4-(cyclopentylmethylamino)phenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 56533856
N-benzyl-4-(2-ethylhexanoylamino)benzamide
CID 546715
3-(benzenesulfonamido)-N-(cyclohexylmethyl)-2-hydroxybutanamide
CID 134349887

Frequently Asked Questions

What is the IUPAC name of N'-(cyclohexylmethyl)-2-ethyl-6-(6-hydroxy-4-methyl-5-oxohexyl)-N-phenylheptanediamide?
The IUPAC name of N'-(cyclohexylmethyl)-2-ethyl-6-(6-hydroxy-4-methyl-5-oxohexyl)-N-phenylheptanediamide (CID 165069723) is N'-(cyclohexylmethyl)-2-ethyl-6-(6-hydroxy-4-methyl-5-oxohexyl)-N-phenylheptanediamide.
What is the SMILES notation for N'-(cyclohexylmethyl)-2-ethyl-6-(6-hydroxy-4-methyl-5-oxohexyl)-N-phenylheptanediamide?
The canonical SMILES for N'-(cyclohexylmethyl)-2-ethyl-6-(6-hydroxy-4-methyl-5-oxohexyl)-N-phenylheptanediamide is CCC(CCCC(CCCC(C)C(=O)CO)C(=O)NCC1CCCCC1)C(=O)Nc1ccccc1.
What is the InChIKey of N'-(cyclohexylmethyl)-2-ethyl-6-(6-hydroxy-4-methyl-5-oxohexyl)-N-phenylheptanediamide?
The InChIKey is SOEMLGCMUHRHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O4/c1-3-24(29(35)31-26-18-8-5-9-19-26)15-11-17-25(16-10-12-22(2)27(33)21-32)28(34)30-20-23-13-6-4-7-14-23/h5,8-9,18-19,22-25,32H,3-4,6-7,10-17,20-21H2,1-2H3,(H,30,34)(H,31,35).
What are the key properties of N'-(cyclohexylmethyl)-2-ethyl-6-(6-hydroxy-4-methyl-5-oxohexyl)-N-phenylheptanediamide?
N'-(cyclohexylmethyl)-2-ethyl-6-(6-hydroxy-4-methyl-5-oxohexyl)-N-phenylheptanediamide has a molecular weight of 486.70 g/mol, XLogP of 5.50, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyclohexylmethyl)-2-ethyl-6-(6-hydroxy-4-methyl-5-oxohexyl)-N-phenylheptanediamide is sourced from PubChem (CID 165069723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).