[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(1S)-2-oxocyclohexyl]butyl] 2-methyl-6-(trifluoromethyl)benzoate

C36H41F3N2O7 — CID 164995750

IUPAC[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(1S)-2-oxocyclohexyl]butyl] 2-methyl-6-(trifluoromethyl)benzoate
SMILESCOc1cccc2[nH]c(C(=O)CC(CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCCC3=O)C(=O)COC(=O)c3c(C)cccc3C(F)(F)F)cc12
InChIInChI=1S/C36H41F3N2O7/c1-20(2)15-23(17-30(43)28-18-24-26(40-28)12-8-14-32(24)47-4)34(45)41-27(16-22-10-5-6-13-29(22)42)31(44)19-48-35(46)33-21(3)9-7-11-25(33)36(37,38)39/h7-9,11-12,14,18,20,22-23,27,40H,5-6,10,13,15-17,19H2,1-4H3,(H,41,45)/t22-,23?,27-/m0/s1
InChIKeyZLSPYNNKDRHKBF-IQAFUUOHSA-N
MW670.73 g/mol
LogP6.80
Rot. Bonds14

About [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(1S)-2-oxocyclohexyl]butyl] 2-methyl-6-(trifluoromethyl)benzoate

[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(1S)-2-oxocyclohexyl]butyl] 2-methyl-6-(trifluoromethyl)benzoate (PubChem CID 164995750) has the molecular formula C36H41F3N2O7 and a molecular weight of 670.73 g/mol. Its IUPAC name is [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(1S)-2-oxocyclohexyl]butyl] 2-methyl-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(1S)-2-oxocyclohexyl]butyl] 2-methyl-6-(trifluoromethyl)benzoate
PubChem CID164995750
Molecular FormulaC36H41F3N2O7
Molecular Weight670.73 g/mol
Exact Mass670.29
IUPAC Name[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(1S)-2-oxocyclohexyl]butyl] 2-methyl-6-(trifluoromethyl)benzoate
SMILESCOc1cccc2[nH]c(C(=O)CC(CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCCC3=O)C(=O)COC(=O)c3c(C)cccc3C(F)(F)F)cc12
InChIInChI=1S/C36H41F3N2O7/c1-20(2)15-23(17-30(43)28-18-24-26(40-28)12-8-14-32(24)47-4)34(45)41-27(16-22-10-5-6-13-29(22)42)31(44)19-48-35(46)33-21(3)9-7-11-25(33)36(37,38)39/h7-9,11-12,14,18,20,22-23,27,40H,5-6,10,13,15-17,19H2,1-4H3,(H,41,45)/t22-,23?,27-/m0/s1
InChIKeyZLSPYNNKDRHKBF-IQAFUUOHSA-N
XLogP6.80
TPSA131.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.73
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(1S)-2-oxocyclohexyl]butyl] 2-methyl-6-(trifluoromethyl)benzoate 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

(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide
CID 157340956
(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide
CID 163737155
benzyl [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] carbonate
CID 163701815
(2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide
CID 159527404
(2R)-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;3,3,3-trifluoro-2,2-dimethylpropanoic acid
CID 164969450
[(3S)-3-[[(2R)-4-methyl-2-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]pentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-methyl-6-(trifluoromethyl)benzoate
CID 164985658
ditert-butyl [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] phosphate
CID 163898646
N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-2-[(1-methylcyclopropyl)methyl]-4-oxobutanamide
CID 163621061
[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyrimidine-5-carboxylate
CID 164544254
lithium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide;(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide;ethyl 4-(trifluoromethyl)-1H-indole-2-carboxylate;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;4-(trifluoromethyl)-1H-indole-2-carboxylic acid;hydroxide;hydrate;hydrochloride
CID 163737154
[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,6-dimethyl-4-(trifluoromethyl)pyridine-3-carboxylate
CID 167142492
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2-(trifluoromethyl)pyridine-3-carboxylate
CID 164544035

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(1S)-2-oxocyclohexyl]butyl] 2-methyl-6-(trifluoromethyl)benzoate?
The IUPAC name of [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(1S)-2-oxocyclohexyl]butyl] 2-methyl-6-(trifluoromethyl)benzoate (CID 164995750) is [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(1S)-2-oxocyclohexyl]butyl] 2-methyl-6-(trifluoromethyl)benzoate.
What is the SMILES notation for [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(1S)-2-oxocyclohexyl]butyl] 2-methyl-6-(trifluoromethyl)benzoate?
The canonical SMILES for [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(1S)-2-oxocyclohexyl]butyl] 2-methyl-6-(trifluoromethyl)benzoate is COc1cccc2[nH]c(C(=O)CC(CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCCC3=O)C(=O)COC(=O)c3c(C)cccc3C(F)(F)F)cc12.
What is the InChIKey of [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(1S)-2-oxocyclohexyl]butyl] 2-methyl-6-(trifluoromethyl)benzoate?
The InChIKey is ZLSPYNNKDRHKBF-IQAFUUOHSA-N. The full InChI is InChI=1S/C36H41F3N2O7/c1-20(2)15-23(17-30(43)28-18-24-26(40-28)12-8-14-32(24)47-4)34(45)41-27(16-22-10-5-6-13-29(22)42)31(44)19-48-35(46)33-21(3)9-7-11-25(33)36(37,38)39/h7-9,11-12,14,18,20,22-23,27,40H,5-6,10,13,15-17,19H2,1-4H3,(H,41,45)/t22-,23?,27-/m0/s1.
What are the key properties of [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(1S)-2-oxocyclohexyl]butyl] 2-methyl-6-(trifluoromethyl)benzoate?
[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(1S)-2-oxocyclohexyl]butyl] 2-methyl-6-(trifluoromethyl)benzoate has a molecular weight of 670.73 g/mol, XLogP of 6.80, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(1S)-2-oxocyclohexyl]butyl] 2-methyl-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 164995750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).