N-[(2S)-4-cyclohexyl-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxobutan-2-yl]-3-methoxybenzamide

C28H36FN3O3 — CID 11784942

IUPACN-[(2S)-4-cyclohexyl-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxobutan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)NCCN2CCc3cc(F)ccc32)c1
InChIInChI=1S/C28H36FN3O3/c1-35-24-9-5-8-22(19-24)27(33)31-25(12-10-20-6-3-2-4-7-20)28(34)30-15-17-32-16-14-21-18-23(29)11-13-26(21)32/h5,8-9,11,13,18-20,25H,2-4,6-7,10,12,14-17H2,1H3,(H,30,34)(H,31,33)/t25-/m0/s1
InChIKeyLOORXGKOZGTVMS-VWLOTQADSA-N
MW481.61 g/mol
LogP4.47
Rot. Bonds10

About N-[(2S)-4-cyclohexyl-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxobutan-2-yl]-3-methoxybenzamide

N-[(2S)-4-cyclohexyl-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxobutan-2-yl]-3-methoxybenzamide (PubChem CID 11784942) has the molecular formula C28H36FN3O3 and a molecular weight of 481.61 g/mol. Its IUPAC name is N-[(2S)-4-cyclohexyl-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxobutan-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-4-cyclohexyl-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxobutan-2-yl]-3-methoxybenzamide
PubChem CID11784942
Molecular FormulaC28H36FN3O3
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC NameN-[(2S)-4-cyclohexyl-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxobutan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)NCCN2CCc3cc(F)ccc32)c1
InChIInChI=1S/C28H36FN3O3/c1-35-24-9-5-8-22(19-24)27(33)31-25(12-10-20-6-3-2-4-7-20)28(34)30-15-17-32-16-14-21-18-23(29)11-13-26(21)32/h5,8-9,11,13,18-20,25H,2-4,6-7,10,12,14-17H2,1H3,(H,30,34)(H,31,33)/t25-/m0/s1
InChIKeyLOORXGKOZGTVMS-VWLOTQADSA-N
XLogP4.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Meppep
CID 25107855
(2S)-4-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)-4-methylpentan-2-yl]-2-[(3-methoxyphenyl)formamido]butanamide
CID 11226457
(3S)-3-[(2S)-4-cyclohexyl-2-[(3-methoxyphenyl)formamido]butanamido]-4-(5-fluoro-2,3-dihydro-1H-indol-1-yl)butanoic acid
CID 11249688
(2S)-4-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)-4-(morpholin-4-yl)butan-2-yl]-2-[(3-methoxyphenyl)formamido]butanamide
CID 11273375
(2S)-4-cyclohexyl-N-[(1S)-2-(5-fluoro-2,3-dihydro-1H-indol-1-yl)-1-phenylethyl]-2-[(3-methoxyphenyl)formamido]butanamide
CID 11295906
(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(4-phenylphenyl)formamido]propanamide
CID 11306593
benzyl (3S)-3-[(2S)-4-cyclohexyl-2-[(3-methoxyphenyl)formamido]butanamido]-4-(5-fluoro-2,3-dihydro-1H-indol-1-yl)butanoate
CID 11456379
(2S)-4-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)-3-methylbutan-2-yl]-2-[(3-methoxyphenyl)formamido]butanamide
CID 11477975
(3S)-4-(5-fluoro-2,3-dihydro-1H-indol-1-yl)-3-[(2S)-2-[(3-methoxyphenyl)formamido]-4,4-dimethylpentanamido]butanoic acid
CID 11496988
ethyl (3S)-4-(5-fluoro-2,3-dihydro-1H-indol-1-yl)-3-[(2S)-2-[(3-methoxyphenyl)formamido]-4,4-dimethylpentanamido]butanoate
CID 11635078
(2S)-4-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]butanamide
CID 23648314
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-2-phenylacetamide
CID 23648315

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-cyclohexyl-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxobutan-2-yl]-3-methoxybenzamide?
The IUPAC name of N-[(2S)-4-cyclohexyl-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxobutan-2-yl]-3-methoxybenzamide (CID 11784942) is N-[(2S)-4-cyclohexyl-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxobutan-2-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(2S)-4-cyclohexyl-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxobutan-2-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(2S)-4-cyclohexyl-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxobutan-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)NCCN2CCc3cc(F)ccc32)c1.
What is the InChIKey of N-[(2S)-4-cyclohexyl-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxobutan-2-yl]-3-methoxybenzamide?
The InChIKey is LOORXGKOZGTVMS-VWLOTQADSA-N. The full InChI is InChI=1S/C28H36FN3O3/c1-35-24-9-5-8-22(19-24)27(33)31-25(12-10-20-6-3-2-4-7-20)28(34)30-15-17-32-16-14-21-18-23(29)11-13-26(21)32/h5,8-9,11,13,18-20,25H,2-4,6-7,10,12,14-17H2,1H3,(H,30,34)(H,31,33)/t25-/m0/s1.
What are the key properties of N-[(2S)-4-cyclohexyl-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxobutan-2-yl]-3-methoxybenzamide?
N-[(2S)-4-cyclohexyl-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxobutan-2-yl]-3-methoxybenzamide has a molecular weight of 481.61 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-cyclohexyl-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxobutan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 11784942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).