(2S)-2-amino-4-[[2-[[3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]ethyl-methylamino]methoxy]-4-oxobutanoic acid

C31H33F4N5O8 — CID 137435258

About (2S)-2-amino-4-[[2-[[3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]ethyl-methylamino]methoxy]-4-oxobutanoic acid

(2S)-2-amino-4-[[2-[[3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]ethyl-methylamino]methoxy]-4-oxobutanoic acid (PubChem CID 137435258) has the molecular formula C31H33F4N5O8 and a molecular weight of 679.62 g/mol. Its IUPAC name is (2S)-2-amino-4-[[2-[[3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]ethyl-methylamino]methoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[[2-[[3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]ethyl-methylamino]methoxy]-4-oxobutanoic acid
• PubChem CID: 137435258
• Molecular Formula: C31H33F4N5O8
• Molecular Weight: 679.62 g/mol
• Exact Mass: 679.23
• IUPAC Name: (2S)-2-amino-4-[[2-[[3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]ethyl-methylamino]methoxy]-4-oxobutanoic acid
• SMILES: CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(=O)NCCN(C)COC(=O)C[C@H](N)C(=O)O)cc(C(F)(F)F)c2)c(F)c1
• InChI: InChI=1S/C31H33F4N5O8/c1-3-47-25-14-26(41)38-15-22(25)17-4-5-18(23(32)10-17)11-27(42)39-21-9-19(8-20(12-21)31(33,34)35)29(44)37-6-7-40(2)16-48-28(43)13-24(36)30(45)46/h4-5,8-10,12,14-15,24H,3,6-7,11,13,16,36H2,1-2H3,(H,37,44)(H,38,41)(H,39,42)(H,45,46)/t24-/m0/s1
• InChIKey: RGMZUZZJJQJGKE-DEOSSOPVSA-N
• XLogP: 2.74
• TPSA: 193.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.62
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[2-[[3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]ethyl-methylamino]methoxy]-4-oxobutanoic acid?

The IUPAC name of (2S)-2-amino-4-[[2-[[3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]ethyl-methylamino]methoxy]-4-oxobutanoic acid (CID 137435258) is (2S)-2-amino-4-[[2-[[3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]ethyl-methylamino]methoxy]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-2-amino-4-[[2-[[3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]ethyl-methylamino]methoxy]-4-oxobutanoic acid?

The canonical SMILES for (2S)-2-amino-4-[[2-[[3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]ethyl-methylamino]methoxy]-4-oxobutanoic acid is CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(=O)NCCN(C)COC(=O)C[C@H](N)C(=O)O)cc(C(F)(F)F)c2)c(F)c1.

What is the InChIKey of (2S)-2-amino-4-[[2-[[3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]ethyl-methylamino]methoxy]-4-oxobutanoic acid?

The InChIKey is RGMZUZZJJQJGKE-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H33F4N5O8/c1-3-47-25-14-26(41)38-15-22(25)17-4-5-18(23(32)10-17)11-27(42)39-21-9-19(8-20(12-21)31(33,34)35)29(44)37-6-7-40(2)16-48-28(43)13-24(36)30(45)46/h4-5,8-10,12,14-15,24H,3,6-7,11,13,16,36H2,1-2H3,(H,37,44)(H,38,41)(H,39,42)(H,45,46)/t24-/m0/s1.

What are the key properties of (2S)-2-amino-4-[[2-[[3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]ethyl-methylamino]methoxy]-4-oxobutanoic acid?

(2S)-2-amino-4-[[2-[[3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]ethyl-methylamino]methoxy]-4-oxobutanoic acid has a molecular weight of 679.62 g/mol, XLogP of 2.74, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[[2-[[3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzoyl]amino]ethyl-methylamino]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 137435258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).