[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl benzoate

C26H29F3N2O3 — CID 118722414

IUPAC[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl benzoate
SMILESN[C@@H](CC(=O)N1[C@H](COC(=O)c2ccccc2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C26H29F3N2O3/c27-21-14-23(29)22(28)12-18(21)10-19(30)13-25(32)31-20(11-17-8-4-5-9-24(17)31)15-34-26(33)16-6-2-1-3-7-16/h1-3,6-7,12,14,17,19-20,24H,4-5,8-11,13,15,30H2/t17-,19+,20-,24-/m0/s1
InChIKeyUGQRLTWQTVSQKI-GHCZAOPSSA-N
MW474.52 g/mol
LogP4.38
Rot. Bonds7

About [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl benzoate

[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl benzoate (PubChem CID 118722414) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl benzoate
PubChem CID118722414
Molecular FormulaC26H29F3N2O3
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC Name[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl benzoate
SMILESN[C@@H](CC(=O)N1[C@H](COC(=O)c2ccccc2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C26H29F3N2O3/c27-21-14-23(29)22(28)12-18(21)10-19(30)13-25(32)31-20(11-17-8-4-5-9-24(17)31)15-34-26(33)16-6-2-1-3-7-16/h1-3,6-7,12,14,17,19-20,24H,4-5,8-11,13,15,30H2/t17-,19+,20-,24-/m0/s1
InChIKeyUGQRLTWQTVSQKI-GHCZAOPSSA-N
XLogP4.38
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl benzoate with MolForge

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Related Compounds

2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3H-isoindol-1-one
CID 73347698
[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl acetate
CID 118722410
[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl cyclopropanecarboxylate
CID 118722411
[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl cyclobutanecarboxylate
CID 118722412
benzyl (2S,4R)-4-amino-2-(benzoyloxymethyl)-3,3-difluoropyrrolidine-1-carboxylate
CID 135016995
(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 11428672
phenylmethyl {(2S)-2-[(3,4-difluorophenyl)methyl]-3-oxo-3-[(4R)-2-oxo-4-(phenylmethyl)-1,3-oxazolidin-3-yl]propyl}carbamate
CID 58388237
[(2R,3S,4R,5R)-4-benzoyloxy-1-benzyl-3-fluoro-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl benzoate
CID 90059584
[4-Benzoyloxy-1-benzyl-3-fluoro-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl benzoate
CID 124020077
Benzyl 3-[(4-fluorobenzoyl)amino]-4-(4-fluorobenzoyl)oxypyrrolidine-1-carboxylate
CID 132188240
N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]benzamide;fluorobenzene
CID 143583296
2-[3-(2-Amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl 2,5-difluorobenzoate
CID 145462740

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl benzoate?
The IUPAC name of [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl benzoate (CID 118722414) is [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl benzoate is N[C@@H](CC(=O)N1[C@H](COC(=O)c2ccccc2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F.
What is the InChIKey of [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl benzoate?
The InChIKey is UGQRLTWQTVSQKI-GHCZAOPSSA-N. The full InChI is InChI=1S/C26H29F3N2O3/c27-21-14-23(29)22(28)12-18(21)10-19(30)13-25(32)31-20(11-17-8-4-5-9-24(17)31)15-34-26(33)16-6-2-1-3-7-16/h1-3,6-7,12,14,17,19-20,24H,4-5,8-11,13,15,30H2/t17-,19+,20-,24-/m0/s1.
What are the key properties of [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl benzoate?
[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl benzoate has a molecular weight of 474.52 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl benzoate is sourced from PubChem (CID 118722414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).