[(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 cyclopentanecarboxylate

C25H33F3N2O3 — CID 118722413

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 cyclopentanecarboxylate
SMILESN[C@@H](CC(=O)N1[C@H](COC(=O)C2CCCC2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C25H33F3N2O3/c26-20-13-22(28)21(27)11-17(20)9-18(29)12-24(31)30-19(10-16-7-3-4-8-23(16)30)14-33-25(32)15-5-1-2-6-15/h11,13,15-16,18-19,23H,1-10,12,14,29H2/t16-,18+,19-,23-/m0/s1
InChIKeyHZKRKRMDFDMUHJ-FAODYONGSA-N
MW466.54 g/mol
LogP4.26
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 cyclopentanecarboxylate

[(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 cyclopentanecarboxylate (PubChem CID 118722413) has the molecular formula C25H33F3N2O3 and a molecular weight of 466.54 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 cyclopentanecarboxylate.

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 cyclopentanecarboxylate
PubChem CID118722413
Molecular FormulaC25H33F3N2O3
Molecular Weight466.54 g/mol
Exact Mass466.24
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 cyclopentanecarboxylate
SMILESN[C@@H](CC(=O)N1[C@H](COC(=O)C2CCCC2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C25H33F3N2O3/c26-20-13-22(28)21(27)11-17(20)9-18(29)12-24(31)30-19(10-16-7-3-4-8-23(16)30)14-33-25(32)15-5-1-2-6-15/h11,13,15-16,18-19,23H,1-10,12,14,29H2/t16-,18+,19-,23-/m0/s1
InChIKeyHZKRKRMDFDMUHJ-FAODYONGSA-N
XLogP4.26
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.26
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 cyclopentanecarboxylate with MolForge

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Related Compounds

(R)-3-amino-1-((S)-2-((cyclopropylmethoxy)methyl)pyrrolidin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 45270115
(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 37888437
H-bAla(3R-Bn(2,4,5-triF))-Oic-OEt
CID 118722408
[(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
H-bAla(3R-Bn(2,4,5-triF))-Oic-ol
CID 118722415
H-bAla(3R-Bn(2,4,5-triF))-Oic-OH
CID 118722409
(2S,3aS,7aS)-1-[(2S)-2-[[1-ethoxy-4-(4-fluorophenyl)-1-oxobutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67885088
(3R)-3-amino-1-[2-(2-ethylbutoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 71168433
3-amino-1-[(2S)-2-(cyclopropylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 143059735
Methyl 1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 47029503

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 cyclopentanecarboxylate?
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 cyclopentanecarboxylate (CID 118722413) 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 cyclopentanecarboxylate.
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 cyclopentanecarboxylate?
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 cyclopentanecarboxylate is N[C@@H](CC(=O)N1[C@H](COC(=O)C2CCCC2)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 cyclopentanecarboxylate?
The InChIKey is HZKRKRMDFDMUHJ-FAODYONGSA-N. The full InChI is InChI=1S/C25H33F3N2O3/c26-20-13-22(28)21(27)11-17(20)9-18(29)12-24(31)30-19(10-16-7-3-4-8-23(16)30)14-33-25(32)15-5-1-2-6-15/h11,13,15-16,18-19,23H,1-10,12,14,29H2/t16-,18+,19-,23-/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 cyclopentanecarboxylate?
[(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 cyclopentanecarboxylate has a molecular weight of 466.54 g/mol, XLogP of 4.26, 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 cyclopentanecarboxylate is sourced from PubChem (CID 118722413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).