N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;(2S)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-2-[[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonyl]amino]propanoic acid

C47H37F6N9O11 — CID 157075580

About N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;(2S)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-2-[[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonyl]amino]propanoic acid

N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;(2S)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-2-[[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonyl]amino]propanoic acid (PubChem CID 157075580) has the molecular formula C47H37F6N9O11 and a molecular weight of 1017.85 g/mol. Its IUPAC name is N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;(2S)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-2-[[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;(2S)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-2-[[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonyl]amino]propanoic acid
• PubChem CID: 157075580
• Molecular Formula: C47H37F6N9O11
• Molecular Weight: 1017.85 g/mol
• Exact Mass: 1017.25
• IUPAC Name: N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;(2S)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-2-[[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonyl]amino]propanoic acid
• SMILES: CNC(=O)[C@H](COc1ccc2[nH]c(=O)[nH]c2c1)NC(=O)c1cccn(Cc2cc(F)c(F)c(F)c2)c1=O.O=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)C(=O)O)c1cccn(Cc2cc(F)c(F)c(F)c2)c1=O
• InChI: InChI=1S/C24H20F3N5O5.C23H17F3N4O6/c1-28-22(34)19(11-37-13-4-5-17-18(9-13)31-24(36)30-17)29-21(33)14-3-2-6-32(23(14)35)10-12-7-15(25)20(27)16(26)8-12;24-14-6-11(7-15(25)19(14)26)9-30-5-1-2-13(21(30)32)20(31)27-18(22(33)34)10-36-12-3-4-16-17(8-12)29-23(35)28-16/h2-9,19H,10-11H2,1H3,(H,28,34)(H,29,33)(H2,30,31,36);1-8,18H,9-10H2,(H,27,31)(H,33,34)(H2,28,29,35)/t19-;18-/m00/s1
• InChIKey: ACXZPYXIDLGORY-ZXNOKPTOSA-N
• XLogP: 3.15
• TPSA: 284.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.85
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;(2S)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-2-[[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonyl]amino]propanoic acid?

The IUPAC name of N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;(2S)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-2-[[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonyl]amino]propanoic acid (CID 157075580) is N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;(2S)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-2-[[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;(2S)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-2-[[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;(2S)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-2-[[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonyl]amino]propanoic acid is CNC(=O)[C@H](COc1ccc2[nH]c(=O)[nH]c2c1)NC(=O)c1cccn(Cc2cc(F)c(F)c(F)c2)c1=O.O=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)C(=O)O)c1cccn(Cc2cc(F)c(F)c(F)c2)c1=O.

What is the InChIKey of N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;(2S)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-2-[[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonyl]amino]propanoic acid?

The InChIKey is ACXZPYXIDLGORY-ZXNOKPTOSA-N. The full InChI is InChI=1S/C24H20F3N5O5.C23H17F3N4O6/c1-28-22(34)19(11-37-13-4-5-17-18(9-13)31-24(36)30-17)29-21(33)14-3-2-6-32(23(14)35)10-12-7-15(25)20(27)16(26)8-12;24-14-6-11(7-15(25)19(14)26)9-30-5-1-2-13(21(30)32)20(31)27-18(22(33)34)10-36-12-3-4-16-17(8-12)29-23(35)28-16/h2-9,19H,10-11H2,1H3,(H,28,34)(H,29,33)(H2,30,31,36);1-8,18H,9-10H2,(H,27,31)(H,33,34)(H2,28,29,35)/t19-;18-/m00/s1.

What are the key properties of N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;(2S)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-2-[[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonyl]amino]propanoic acid?

N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;(2S)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-2-[[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonyl]amino]propanoic acid has a molecular weight of 1017.85 g/mol, XLogP of 3.15, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(methylamino)-1-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]propan-2-yl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;(2S)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-2-[[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 157075580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).