2-[[5-[2-[[3-amino-6-[2-[[1-(benzenesulfonyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3-hydroxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid

C84H67F9N10O15S — CID 167020246

About 2-[[5-[2-[[3-amino-6-[2-[[1-(benzenesulfonyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3-hydroxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid

2-[[5-[2-[[3-amino-6-[2-[[1-(benzenesulfonyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3-hydroxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid (PubChem CID 167020246) has the molecular formula C84H67F9N10O15S and a molecular weight of 1659.56 g/mol. Its IUPAC name is 2-[[5-[2-[[3-amino-6-[2-[[1-(benzenesulfonyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3-hydroxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-[2-[[3-amino-6-[2-[[1-(benzenesulfonyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3-hydroxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid
• PubChem CID: 167020246
• Molecular Formula: C84H67F9N10O15S
• Molecular Weight: 1659.56 g/mol
• Exact Mass: 1658.44
• IUPAC Name: 2-[[5-[2-[[3-amino-6-[2-[[1-(benzenesulfonyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3-hydroxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid
• SMILES: Cc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)C3=Nc4ccc(OC(=O)C(Cc5ccc(-c6c(C(F)(F)F)cc(C)n(C)c6=O)cc5)NC(=O)C5=Nc6cc(OC(=O)C(Cc7ccc(-c8c(C(F)(F)F)cc(C)n(C)c8=O)cc7)NC(=O)c7cc8ccccc8n7S(=O)(=O)c7ccccc7)ccc6C5N)cc4C3O)C(=O)O)cc2)c(=O)n1C
• InChI: InChI=1S/C84H67F9N10O15S/c1-41-32-56(82(85,86)87)66(76(108)100(41)4)47-22-16-44(17-23-47)35-61(79(111)112)97-75(107)71-72(104)55-39-51(29-31-59(55)95-71)117-81(114)63(37-46-20-26-49(27-21-46)68-58(84(91,92)93)34-43(3)102(6)78(68)110)99-74(106)70-69(94)54-30-28-52(40-60(54)96-70)118-80(113)62(36-45-18-24-48(25-19-45)67-57(83(88,89)90)33-42(2)101(5)77(67)109)98-73(105)65-38-50-12-10-11-15-64(50)103(65)119(115,116)53-13-8-7-9-14-53/h7-34,38-40,61-63,69,72,104H,35-37,94H2,1-6H3,(H,97,107)(H,98,105)(H,99,106)(H,111,112)
• InChIKey: PQWDNRINDBDVMA-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 353.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1659.56
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[[3-amino-6-[2-[[1-(benzenesulfonyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3-hydroxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid?

The IUPAC name of 2-[[5-[2-[[3-amino-6-[2-[[1-(benzenesulfonyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3-hydroxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid (CID 167020246) is 2-[[5-[2-[[3-amino-6-[2-[[1-(benzenesulfonyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3-hydroxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid.

What is the SMILES notation for 2-[[5-[2-[[3-amino-6-[2-[[1-(benzenesulfonyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3-hydroxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid?

The canonical SMILES for 2-[[5-[2-[[3-amino-6-[2-[[1-(benzenesulfonyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3-hydroxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid is Cc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)C3=Nc4ccc(OC(=O)C(Cc5ccc(-c6c(C(F)(F)F)cc(C)n(C)c6=O)cc5)NC(=O)C5=Nc6cc(OC(=O)C(Cc7ccc(-c8c(C(F)(F)F)cc(C)n(C)c8=O)cc7)NC(=O)c7cc8ccccc8n7S(=O)(=O)c7ccccc7)ccc6C5N)cc4C3O)C(=O)O)cc2)c(=O)n1C.

What is the InChIKey of 2-[[5-[2-[[3-amino-6-[2-[[1-(benzenesulfonyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3-hydroxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid?

The InChIKey is PQWDNRINDBDVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H67F9N10O15S/c1-41-32-56(82(85,86)87)66(76(108)100(41)4)47-22-16-44(17-23-47)35-61(79(111)112)97-75(107)71-72(104)55-39-51(29-31-59(55)95-71)117-81(114)63(37-46-20-26-49(27-21-46)68-58(84(91,92)93)34-43(3)102(6)78(68)110)99-74(106)70-69(94)54-30-28-52(40-60(54)96-70)118-80(113)62(36-45-18-24-48(25-19-45)67-57(83(88,89)90)33-42(2)101(5)77(67)109)98-73(105)65-38-50-12-10-11-15-64(50)103(65)119(115,116)53-13-8-7-9-14-53/h7-34,38-40,61-63,69,72,104H,35-37,94H2,1-6H3,(H,97,107)(H,98,105)(H,99,106)(H,111,112).

What are the key properties of 2-[[5-[2-[[3-amino-6-[2-[[1-(benzenesulfonyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3-hydroxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid?

2-[[5-[2-[[3-amino-6-[2-[[1-(benzenesulfonyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3-hydroxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid has a molecular weight of 1659.56 g/mol, XLogP of 11.25, 22 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[[3-amino-6-[2-[[1-(benzenesulfonyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoyl]oxy-3-hydroxy-3H-indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid is sourced from PubChem (CID 167020246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).