N-[(2S,5S)-8-cyclohexyl-3,6,7-trioxo-5-propan-2-yloctan-2-yl]-2,2-dimethyl-4-oxo-4-phenylbutanamide

C29H41NO5 — CID 149495677

IUPACN-[(2S,5S)-8-cyclohexyl-3,6,7-trioxo-5-propan-2-yloctan-2-yl]-2,2-dimethyl-4-oxo-4-phenylbutanamide
SMILESCC(C)C(CC(=O)[C@H](C)NC(=O)C(C)(C)CC(=O)c1ccccc1)C(=O)C(=O)CC1CCCCC1
InChIInChI=1S/C29H41NO5/c1-19(2)23(27(34)25(32)16-21-12-8-6-9-13-21)17-24(31)20(3)30-28(35)29(4,5)18-26(33)22-14-10-7-11-15-22/h7,10-11,14-15,19-21,23H,6,8-9,12-13,16-18H2,1-5H3,(H,30,35)/t20-,23?/m0/s1
InChIKeyZFYWXQBXGHBGTL-AJZOCDQUSA-N
MW483.65 g/mol
LogP5.13
Rot. Bonds13

About N-[(2S,5S)-8-cyclohexyl-3,6,7-trioxo-5-propan-2-yloctan-2-yl]-2,2-dimethyl-4-oxo-4-phenylbutanamide

N-[(2S,5S)-8-cyclohexyl-3,6,7-trioxo-5-propan-2-yloctan-2-yl]-2,2-dimethyl-4-oxo-4-phenylbutanamide (PubChem CID 149495677) has the molecular formula C29H41NO5 and a molecular weight of 483.65 g/mol. Its IUPAC name is N-[(2S,5S)-8-cyclohexyl-3,6,7-trioxo-5-propan-2-yloctan-2-yl]-2,2-dimethyl-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-[(2S,5S)-8-cyclohexyl-3,6,7-trioxo-5-propan-2-yloctan-2-yl]-2,2-dimethyl-4-oxo-4-phenylbutanamide
PubChem CID149495677
Molecular FormulaC29H41NO5
Molecular Weight483.65 g/mol
Exact Mass483.30
IUPAC NameN-[(2S,5S)-8-cyclohexyl-3,6,7-trioxo-5-propan-2-yloctan-2-yl]-2,2-dimethyl-4-oxo-4-phenylbutanamide
SMILESCC(C)C(CC(=O)[C@H](C)NC(=O)C(C)(C)CC(=O)c1ccccc1)C(=O)C(=O)CC1CCCCC1
InChIInChI=1S/C29H41NO5/c1-19(2)23(27(34)25(32)16-21-12-8-6-9-13-21)17-24(31)20(3)30-28(35)29(4,5)18-26(33)22-14-10-7-11-15-22/h7,10-11,14-15,19-21,23H,6,8-9,12-13,16-18H2,1-5H3,(H,30,35)/t20-,23?/m0/s1
InChIKeyZFYWXQBXGHBGTL-AJZOCDQUSA-N
XLogP5.13
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[(2S,5S)-8-cyclohexyl-3,6,7-trioxo-5-propan-2-yloctan-2-yl]-2,2-dimethyl-4-oxo-4-phenylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide
CID 161251890
(2S)-3,3-dimethyl-2-phenacyl-N-[(2S,5S)-3,6,7,10-tetraoxo-10-piperidin-1-yl-5-propan-2-yldecan-2-yl]butanamide
CID 147001363
(2S)-3,3-dimethyl-N-[(2S,5S)-9-(1-methylimidazol-2-yl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-2-phenacylbutanamide
CID 148574220
2-cyclopentyl-1-phenylethanone;hydrochloride
CID 174593040
(2S)-N-[(2S,5S)-9-[4-(1,1-difluoroethyl)phenyl]-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-3,3-dimethyl-2-phenacylbutanamide
CID 161111289
(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
CID 22877220
1-(4-tert-butylphenyl)-2-cyclohexylethanone
CID 43337749
3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]benzoic acid
CID 119219531
N-[(2R)-4-cyclopropyl-3-oxobutan-2-yl]-2,2-dimethylpropanamide
CID 158191318
2-cyclopentylsulfinyl-1-phenylethanone
CID 64639576
2-(cyclopentylmethylsulfinyl)-1-phenylethanone
CID 64640784
2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-2-phenylbutanoic acid
CID 119201694

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5S)-8-cyclohexyl-3,6,7-trioxo-5-propan-2-yloctan-2-yl]-2,2-dimethyl-4-oxo-4-phenylbutanamide?
The IUPAC name of N-[(2S,5S)-8-cyclohexyl-3,6,7-trioxo-5-propan-2-yloctan-2-yl]-2,2-dimethyl-4-oxo-4-phenylbutanamide (CID 149495677) is N-[(2S,5S)-8-cyclohexyl-3,6,7-trioxo-5-propan-2-yloctan-2-yl]-2,2-dimethyl-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-[(2S,5S)-8-cyclohexyl-3,6,7-trioxo-5-propan-2-yloctan-2-yl]-2,2-dimethyl-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-[(2S,5S)-8-cyclohexyl-3,6,7-trioxo-5-propan-2-yloctan-2-yl]-2,2-dimethyl-4-oxo-4-phenylbutanamide is CC(C)C(CC(=O)[C@H](C)NC(=O)C(C)(C)CC(=O)c1ccccc1)C(=O)C(=O)CC1CCCCC1.
What is the InChIKey of N-[(2S,5S)-8-cyclohexyl-3,6,7-trioxo-5-propan-2-yloctan-2-yl]-2,2-dimethyl-4-oxo-4-phenylbutanamide?
The InChIKey is ZFYWXQBXGHBGTL-AJZOCDQUSA-N. The full InChI is InChI=1S/C29H41NO5/c1-19(2)23(27(34)25(32)16-21-12-8-6-9-13-21)17-24(31)20(3)30-28(35)29(4,5)18-26(33)22-14-10-7-11-15-22/h7,10-11,14-15,19-21,23H,6,8-9,12-13,16-18H2,1-5H3,(H,30,35)/t20-,23?/m0/s1.
What are the key properties of N-[(2S,5S)-8-cyclohexyl-3,6,7-trioxo-5-propan-2-yloctan-2-yl]-2,2-dimethyl-4-oxo-4-phenylbutanamide?
N-[(2S,5S)-8-cyclohexyl-3,6,7-trioxo-5-propan-2-yloctan-2-yl]-2,2-dimethyl-4-oxo-4-phenylbutanamide has a molecular weight of 483.65 g/mol, XLogP of 5.13, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5S)-8-cyclohexyl-3,6,7-trioxo-5-propan-2-yloctan-2-yl]-2,2-dimethyl-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 149495677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).