(2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide

C35H45NO5 — CID 161251890

IUPAC(2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide
SMILESC[C@H](NC(=O)[C@@H](CC(=O)c1ccccc1)Cc1ccccc1)C(=O)C[C@H](C(=O)C(=O)CC1CCCCC1)C(C)(C)C
InChIInChI=1S/C35H45NO5/c1-24(30(37)23-29(35(2,3)4)33(40)32(39)21-26-16-10-6-11-17-26)36-34(41)28(20-25-14-8-5-9-15-25)22-31(38)27-18-12-7-13-19-27/h5,7-9,12-15,18-19,24,26,28-29H,6,10-11,16-17,20-23H2,1-4H3,(H,36,41)/t24-,28+,29+/m0/s1
InChIKeyVBJLGHAPMKOELL-TUMTZTIRSA-N
MW559.75 g/mol
LogP6.35
Rot. Bonds14

About (2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide

(2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide (PubChem CID 161251890) has the molecular formula C35H45NO5 and a molecular weight of 559.75 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound Name(2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide
PubChem CID161251890
Molecular FormulaC35H45NO5
Molecular Weight559.75 g/mol
Exact Mass559.33
IUPAC Name(2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide
SMILESC[C@H](NC(=O)[C@@H](CC(=O)c1ccccc1)Cc1ccccc1)C(=O)C[C@H](C(=O)C(=O)CC1CCCCC1)C(C)(C)C
InChIInChI=1S/C35H45NO5/c1-24(30(37)23-29(35(2,3)4)33(40)32(39)21-26-16-10-6-11-17-26)36-34(41)28(20-25-14-8-5-9-15-25)22-31(38)27-18-12-7-13-19-27/h5,7-9,12-15,18-19,24,26,28-29H,6,10-11,16-17,20-23H2,1-4H3,(H,36,41)/t24-,28+,29+/m0/s1
InChIKeyVBJLGHAPMKOELL-TUMTZTIRSA-N
XLogP6.35
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 56.35
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 (2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S,5S)-8-cyclohexyl-3,6,7-trioxo-5-propan-2-yloctan-2-yl]-2,2-dimethyl-4-oxo-4-phenylbutanamide
CID 149495677
(2R)-2-benzyl-N-[(2S)-7-[4-(dimethylamino)piperidin-1-yl]-3,6,7-trioxoheptan-2-yl]-4-oxo-4-phenylbutanamide
CID 147504015
(2R)-2-benzyl-N-[(2S,5S)-10-morpholin-4-yl-3,6,7,10-tetraoxo-5-propan-2-yldecan-2-yl]-4-oxo-4-phenylbutanamide
CID 149030050
(2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide
CID 158837427
2-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 161449495
(2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide
CID 159532743
(2R)-2-benzyl-4-oxo-4-pyridin-4-yl-N-[(2S,5S)-3,6,7-trioxo-5-propan-2-yl-9-(3-sulfamoylphenyl)nonan-2-yl]butanamide
CID 147815570
(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
5-[[3-[[2-benzyl-4-(3-fluorophenyl)-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]-2,2-dimethyl-4-oxo-6-phenylhexanamide
CID 157426059
2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-2-phenylbutanoic acid
CID 119201694
(2S)-2-amino-N-(2-cyclohexylethyl)-3-phenylpropanamide
CID 61178134
(2S,5S)-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-methyl-4-oxoheptanoyl]amino]-2-(cyclohexylmethyl)-4-oxohexanoyl]amino]-9-(diethylamino)-N-ethyl-2-(hydroxymethyl)-4-oxononanamide
CID 158813259

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide?
The IUPAC name of (2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide (CID 161251890) is (2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide.
What is the SMILES notation for (2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide?
The canonical SMILES for (2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide is C[C@H](NC(=O)[C@@H](CC(=O)c1ccccc1)Cc1ccccc1)C(=O)C[C@H](C(=O)C(=O)CC1CCCCC1)C(C)(C)C.
What is the InChIKey of (2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide?
The InChIKey is VBJLGHAPMKOELL-TUMTZTIRSA-N. The full InChI is InChI=1S/C35H45NO5/c1-24(30(37)23-29(35(2,3)4)33(40)32(39)21-26-16-10-6-11-17-26)36-34(41)28(20-25-14-8-5-9-15-25)22-31(38)27-18-12-7-13-19-27/h5,7-9,12-15,18-19,24,26,28-29H,6,10-11,16-17,20-23H2,1-4H3,(H,36,41)/t24-,28+,29+/m0/s1.
What are the key properties of (2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide?
(2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide has a molecular weight of 559.75 g/mol, XLogP of 6.35, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 161251890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).