(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

C24H33FN2O5 — CID 67885088

IUPAC(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
SMILESCCOC(=O)C(CCc1ccc(F)cc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C24H33FN2O5/c1-3-32-24(31)19(13-10-16-8-11-18(25)12-9-16)26-15(2)22(28)27-20-7-5-4-6-17(20)14-21(27)23(29)30/h8-9,11-12,15,17,19-21,26H,3-7,10,13-14H2,1-2H3,(H,29,30)/t15-,17-,19?,20-,21-/m0/s1
InChIKeyFWOQNMIHJCMNKD-BHINBDRUSA-N
MW448.54 g/mol
LogP2.91
Rot. Bonds9

About (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

(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 (PubChem CID 67885088) has the molecular formula C24H33FN2O5 and a molecular weight of 448.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67885088
Molecular FormulaC24H33FN2O5
Molecular Weight448.54 g/mol
Exact Mass448.24
IUPAC Name(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
SMILESCCOC(=O)C(CCc1ccc(F)cc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C24H33FN2O5/c1-3-32-24(31)19(13-10-16-8-11-18(25)12-9-16)26-15(2)22(28)27-20-7-5-4-6-17(20)14-21(27)23(29)30/h8-9,11-12,15,17,19-21,26H,3-7,10,13-14H2,1-2H3,(H,29,30)/t15-,17-,19?,20-,21-/m0/s1
InChIKeyFWOQNMIHJCMNKD-BHINBDRUSA-N
XLogP2.91
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=O)C(CCc1ccc(F)cc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (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?
The InChIKey is FWOQNMIHJCMNKD-BHINBDRUSA-N. The full InChI is InChI=1S/C24H33FN2O5/c1-3-32-24(31)19(13-10-16-8-11-18(25)12-9-16)26-15(2)22(28)27-20-7-5-4-6-17(20)14-21(27)23(29)30/h8-9,11-12,15,17,19-21,26H,3-7,10,13-14H2,1-2H3,(H,29,30)/t15-,17-,19?,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.54 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67885088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).