methyl (2S)-2-[[2,6-dichloro-4-[methyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate

C98H88Cl2F22N12O12 — CID 161393848

About methyl (2S)-2-[[2,6-dichloro-4-[methyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate

methyl (2S)-2-[[2,6-dichloro-4-[methyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate (PubChem CID 161393848) has the molecular formula C98H88Cl2F22N12O12 and a molecular weight of 2114.72 g/mol. Its IUPAC name is methyl (2S)-2-[[2,6-dichloro-4-[methyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2,6-dichloro-4-[methyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate
• PubChem CID: 161393848
• Molecular Formula: C98H88Cl2F22N12O12
• Molecular Weight: 2114.72 g/mol
• Exact Mass: 2112.57
• IUPAC Name: methyl (2S)-2-[[2,6-dichloro-4-[methyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate
• SMILES: CC[C@@H](N(C)c1cc(Cl)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3ncccc23)C(=O)OC)c(Cl)c1)C(F)(F)F.CC[C@@H](Nc1cc(C)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3ncc(F)cc23)C(=O)OC)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C33H30Cl2F6N4O4.C33H31F7N4O4.C32H27F9N4O4/c1-6-25(33(39,40)41)45(4)18-14-22(34)27(23(35)15-18)29(46)43-24(31(48)49-5)13-17-9-10-20(28-19(17)8-7-11-42-28)26-21(32(36,37)38)12-16(2)44(3)30(26)47;1-6-25(33(38,39)40)42-19-12-16(2)26(23(34)15-19)29(45)43-24(31(47)48-5)14-18-9-10-21(28-20(18)8-7-11-41-28)27-22(32(35,36)37)13-17(3)44(4)30(27)46;1-5-24(32(39,40)41)43-17-11-21(34)26(22(35)12-17)28(46)44-23(30(48)49-4)9-15-6-7-18(27-19(15)10-16(33)13-42-27)25-20(31(36,37)38)8-14(2)45(3)29(25)47/h7-12,14-15,24-25H,6,13H2,1-5H3,(H,43,46);7-13,15,24-25,42H,6,14H2,1-5H3,(H,43,45);6-8,10-13,23-24,43H,5,9H2,1-4H3,(H,44,46)/t2*24-,25+;23-,24+/m000/s1
• InChIKey: VTIJAHSRTRISQR-VUZCVQCFSA-N
• XLogP: 20.78
• TPSA: 298.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2114.72
LogP ≤ 5	20.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2,6-dichloro-4-[methyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[2,6-dichloro-4-[methyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate (CID 161393848) is methyl (2S)-2-[[2,6-dichloro-4-[methyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[2,6-dichloro-4-[methyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[2,6-dichloro-4-[methyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate is CC[C@@H](N(C)c1cc(Cl)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3ncccc23)C(=O)OC)c(Cl)c1)C(F)(F)F.CC[C@@H](Nc1cc(C)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3ncc(F)cc23)C(=O)OC)c(F)c1)C(F)(F)F.

What is the InChIKey of methyl (2S)-2-[[2,6-dichloro-4-[methyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate?

The InChIKey is VTIJAHSRTRISQR-VUZCVQCFSA-N. The full InChI is InChI=1S/C33H30Cl2F6N4O4.C33H31F7N4O4.C32H27F9N4O4/c1-6-25(33(39,40)41)45(4)18-14-22(34)27(23(35)15-18)29(46)43-24(31(48)49-5)13-17-9-10-20(28-19(17)8-7-11-42-28)26-21(32(36,37)38)12-16(2)44(3)30(26)47;1-6-25(33(38,39)40)42-19-12-16(2)26(23(34)15-19)29(45)43-24(31(47)48-5)14-18-9-10-21(28-20(18)8-7-11-41-28)27-22(32(35,36)37)13-17(3)44(4)30(27)46;1-5-24(32(39,40)41)43-17-11-21(34)26(22(35)12-17)28(46)44-23(30(48)49-4)9-15-6-7-18(27-19(15)10-16(33)13-42-27)25-20(31(36,37)38)8-14(2)45(3)29(25)47/h7-12,14-15,24-25H,6,13H2,1-5H3,(H,43,46);7-13,15,24-25,42H,6,14H2,1-5H3,(H,43,45);6-8,10-13,23-24,43H,5,9H2,1-4H3,(H,44,46)/t2*24-,25+;23-,24+/m000/s1.

What are the key properties of methyl (2S)-2-[[2,6-dichloro-4-[methyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate?

methyl (2S)-2-[[2,6-dichloro-4-[methyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate has a molecular weight of 2114.72 g/mol, XLogP of 20.78, 27 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2,6-dichloro-4-[methyl-[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate is sourced from PubChem (CID 161393848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).