N-[(2S,11S,12R)-1-(2,5-difluorophenyl)-12-(2,2-dimethylpropanoylamino)-11,13-dihydroxy-7,7-dimethyl-4,10-dioxotridecan-2-yl]-2,2-dimethylpropanamide

C31H48F2N2O6 — CID 58075989

IUPACN-[(2S,11S,12R)-1-(2,5-difluorophenyl)-12-(2,2-dimethylpropanoylamino)-11,13-dihydroxy-7,7-dimethyl-4,10-dioxotridecan-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(CCC(=O)C[C@H](Cc1cc(F)ccc1F)NC(=O)C(C)(C)C)CCC(=O)[C@@H](O)[C@@H](CO)NC(=O)C(C)(C)C
InChIInChI=1S/C31H48F2N2O6/c1-29(2,3)27(40)34-21(16-19-15-20(32)9-10-23(19)33)17-22(37)11-13-31(7,8)14-12-25(38)26(39)24(18-36)35-28(41)30(4,5)6/h9-10,15,21,24,26,36,39H,11-14,16-18H2,1-8H3,(H,34,40)(H,35,41)/t21-,24+,26-/m0/s1
InChIKeyVCCYYTQCDSCKMD-NZJKTDFXSA-N
MW582.73 g/mol
LogP4.04
Rot. Bonds15

About N-[(2S,11S,12R)-1-(2,5-difluorophenyl)-12-(2,2-dimethylpropanoylamino)-11,13-dihydroxy-7,7-dimethyl-4,10-dioxotridecan-2-yl]-2,2-dimethylpropanamide

N-[(2S,11S,12R)-1-(2,5-difluorophenyl)-12-(2,2-dimethylpropanoylamino)-11,13-dihydroxy-7,7-dimethyl-4,10-dioxotridecan-2-yl]-2,2-dimethylpropanamide (PubChem CID 58075989) has the molecular formula C31H48F2N2O6 and a molecular weight of 582.73 g/mol. Its IUPAC name is N-[(2S,11S,12R)-1-(2,5-difluorophenyl)-12-(2,2-dimethylpropanoylamino)-11,13-dihydroxy-7,7-dimethyl-4,10-dioxotridecan-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(2S,11S,12R)-1-(2,5-difluorophenyl)-12-(2,2-dimethylpropanoylamino)-11,13-dihydroxy-7,7-dimethyl-4,10-dioxotridecan-2-yl]-2,2-dimethylpropanamide
PubChem CID58075989
Molecular FormulaC31H48F2N2O6
Molecular Weight582.73 g/mol
Exact Mass582.35
IUPAC NameN-[(2S,11S,12R)-1-(2,5-difluorophenyl)-12-(2,2-dimethylpropanoylamino)-11,13-dihydroxy-7,7-dimethyl-4,10-dioxotridecan-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(CCC(=O)C[C@H](Cc1cc(F)ccc1F)NC(=O)C(C)(C)C)CCC(=O)[C@@H](O)[C@@H](CO)NC(=O)C(C)(C)C
InChIInChI=1S/C31H48F2N2O6/c1-29(2,3)27(40)34-21(16-19-15-20(32)9-10-23(19)33)17-22(37)11-13-31(7,8)14-12-25(38)26(39)24(18-36)35-28(41)30(4,5)6/h9-10,15,21,24,26,36,39H,11-14,16-18H2,1-8H3,(H,34,40)(H,35,41)/t21-,24+,26-/m0/s1
InChIKeyVCCYYTQCDSCKMD-NZJKTDFXSA-N
XLogP4.04
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.73
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2S,11S,12R)-1-(2,5-difluorophenyl)-12-(2,2-dimethylpropanoylamino)-11,13-dihydroxy-7,7-dimethyl-4,10-dioxotridecan-2-yl]-2,2-dimethylpropanamide 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

Ubenimex
CID 72172
(2S)-2-[[(2S,3R)-3-azaniumyl-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate
CID 6992132
N-[(2r,3r)-3-Amino-2-Hydroxy-4-Phenylbutanoyl]-L-Leucine
CID 9995423
(S)-2-((2S,3S)-3-Amino-2-hydroxy-4-phenyl-butyrylamino)-4-methyl-pentanoic acid
CID 6603747
(2S,3R)-3-amino-2-hydroxy-N-(3-methylbutyl)-4-phenylbutanamide
CID 44309732
(S)-2-((2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido)hexanoic acid
CID 51355980
(2R)-2,4-dihydroxy-3,3-dimethyl-N-(3-oxo-4-phenylbutyl)butanamide
CID 54754611
(2R)-N-[4-(2-fluorophenyl)-3-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 168272944
(2R)-N-[4-(4-fluorophenyl)-3-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 168273754
(2R)-N-[4-(3-fluorophenyl)-3-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 168277929
N-(3-Amino-2-hydroxy-4-phenylbutanoyl)leucine
CID 3238
(S)-N-((2S,3R)-1-cyclohexyl-3-hydroxy-4-oxo-5-phenylpentan-2-yl)-2-(2-(3,5-difluorophenyl)acetamido)-4-methylpentanamide
CID 10459991

Frequently Asked Questions

What is the IUPAC name of N-[(2S,11S,12R)-1-(2,5-difluorophenyl)-12-(2,2-dimethylpropanoylamino)-11,13-dihydroxy-7,7-dimethyl-4,10-dioxotridecan-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(2S,11S,12R)-1-(2,5-difluorophenyl)-12-(2,2-dimethylpropanoylamino)-11,13-dihydroxy-7,7-dimethyl-4,10-dioxotridecan-2-yl]-2,2-dimethylpropanamide (CID 58075989) is N-[(2S,11S,12R)-1-(2,5-difluorophenyl)-12-(2,2-dimethylpropanoylamino)-11,13-dihydroxy-7,7-dimethyl-4,10-dioxotridecan-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(2S,11S,12R)-1-(2,5-difluorophenyl)-12-(2,2-dimethylpropanoylamino)-11,13-dihydroxy-7,7-dimethyl-4,10-dioxotridecan-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(2S,11S,12R)-1-(2,5-difluorophenyl)-12-(2,2-dimethylpropanoylamino)-11,13-dihydroxy-7,7-dimethyl-4,10-dioxotridecan-2-yl]-2,2-dimethylpropanamide is CC(C)(CCC(=O)C[C@H](Cc1cc(F)ccc1F)NC(=O)C(C)(C)C)CCC(=O)[C@@H](O)[C@@H](CO)NC(=O)C(C)(C)C.
What is the InChIKey of N-[(2S,11S,12R)-1-(2,5-difluorophenyl)-12-(2,2-dimethylpropanoylamino)-11,13-dihydroxy-7,7-dimethyl-4,10-dioxotridecan-2-yl]-2,2-dimethylpropanamide?
The InChIKey is VCCYYTQCDSCKMD-NZJKTDFXSA-N. The full InChI is InChI=1S/C31H48F2N2O6/c1-29(2,3)27(40)34-21(16-19-15-20(32)9-10-23(19)33)17-22(37)11-13-31(7,8)14-12-25(38)26(39)24(18-36)35-28(41)30(4,5)6/h9-10,15,21,24,26,36,39H,11-14,16-18H2,1-8H3,(H,34,40)(H,35,41)/t21-,24+,26-/m0/s1.
What are the key properties of N-[(2S,11S,12R)-1-(2,5-difluorophenyl)-12-(2,2-dimethylpropanoylamino)-11,13-dihydroxy-7,7-dimethyl-4,10-dioxotridecan-2-yl]-2,2-dimethylpropanamide?
N-[(2S,11S,12R)-1-(2,5-difluorophenyl)-12-(2,2-dimethylpropanoylamino)-11,13-dihydroxy-7,7-dimethyl-4,10-dioxotridecan-2-yl]-2,2-dimethylpropanamide has a molecular weight of 582.73 g/mol, XLogP of 4.04, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,11S,12R)-1-(2,5-difluorophenyl)-12-(2,2-dimethylpropanoylamino)-11,13-dihydroxy-7,7-dimethyl-4,10-dioxotridecan-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 58075989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).