(2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methane;methyl (2S)-3-[8-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-[6-cyclopropyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1-methyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate

C117H84Cl5F15N12O13 — CID 161387804

About (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methane;methyl (2S)-3-[8-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-[6-cyclopropyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1-methyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate

(2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methane;methyl (2S)-3-[8-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-[6-cyclopropyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1-methyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate (PubChem CID 161387804) has the molecular formula C117H84Cl5F15N12O13 and a molecular weight of 2328.26 g/mol. Its IUPAC name is (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methane;methyl (2S)-3-[8-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-[6-cyclopropyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1-methyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methane;methyl (2S)-3-[8-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-[6-cyclopropyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1-methyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate
• PubChem CID: 161387804
• Molecular Formula: C117H84Cl5F15N12O13
• Molecular Weight: 2328.26 g/mol
• Exact Mass: 2324.45
• IUPAC Name: (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methane;methyl (2S)-3-[8-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-[6-cyclopropyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1-methyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate
• SMILES: C.COC(=O)[C@H](Cc1ccc(-c2nc(C)c3ccccc3c2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2ncc3ccc(C4CC4)cc3c2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2nccc(C(F)(F)F)c2Cl)c2ncccc12)NC(=O)c1c(Cl)cccc1Cl.O=C(N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)c2ncccc12)C(=O)O)c1c(F)cccc1F
• InChI: InChI=1S/C33H24F5N3O3.C31H22F5N3O3.C26H17Cl3F3N3O3.C26H17Cl2F2N3O4.CH4/c1-44-32(43)26(41-31(42)27-24(34)5-2-6-25(27)35)15-19-11-12-22(29-21(19)4-3-13-39-29)30-28(33(36,37)38)23-14-18(17-7-8-17)9-10-20(23)16-40-30;1-16-18-7-3-4-8-20(18)26(31(34,35)36)28(38-16)21-13-12-17(19-9-6-14-37-27(19)21)15-24(30(41)42-2)39-29(40)25-22(32)10-5-11-23(25)33;1-38-25(37)19(35-24(36)20-17(27)5-2-6-18(20)28)12-13-7-8-15(22-14(13)4-3-10-33-22)23-21(29)16(9-11-34-23)26(30,31)32;27-15-5-1-6-16(28)21(15)24(34)32-19-10-9-13(14-4-3-11-31-23(14)19)12-20(26(36)37)33-25(35)22-17(29)7-2-8-18(22)30;/h2-6,9-14,16-17,26H,7-8,15H2,1H3,(H,41,42);3-14,24H,15H2,1-2H3,(H,39,40);2-11,19H,12H2,1H3,(H,35,36);1-11,20H,12H2,(H,32,34)(H,33,35)(H,36,37);1H4/t26-;24-;19-;20-;/m0000./s1
• InChIKey: VSOVWJUOUCHHLP-OTPBBJPSSA-N
• XLogP: 26.63
• TPSA: 351.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2328.26
LogP ≤ 5	26.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methane;methyl (2S)-3-[8-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-[6-cyclopropyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1-methyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate?

The IUPAC name of (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methane;methyl (2S)-3-[8-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-[6-cyclopropyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1-methyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate (CID 161387804) is (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methane;methyl (2S)-3-[8-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-[6-cyclopropyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1-methyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate.

What is the SMILES notation for (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methane;methyl (2S)-3-[8-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-[6-cyclopropyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1-methyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate?

The canonical SMILES for (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methane;methyl (2S)-3-[8-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-[6-cyclopropyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1-methyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate is C.COC(=O)[C@H](Cc1ccc(-c2nc(C)c3ccccc3c2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2ncc3ccc(C4CC4)cc3c2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2nccc(C(F)(F)F)c2Cl)c2ncccc12)NC(=O)c1c(Cl)cccc1Cl.O=C(N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)c2ncccc12)C(=O)O)c1c(F)cccc1F.

What is the InChIKey of (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methane;methyl (2S)-3-[8-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-[6-cyclopropyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1-methyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate?

The InChIKey is VSOVWJUOUCHHLP-OTPBBJPSSA-N. The full InChI is InChI=1S/C33H24F5N3O3.C31H22F5N3O3.C26H17Cl3F3N3O3.C26H17Cl2F2N3O4.CH4/c1-44-32(43)26(41-31(42)27-24(34)5-2-6-25(27)35)15-19-11-12-22(29-21(19)4-3-13-39-29)30-28(33(36,37)38)23-14-18(17-7-8-17)9-10-20(23)16-40-30;1-16-18-7-3-4-8-20(18)26(31(34,35)36)28(38-16)21-13-12-17(19-9-6-14-37-27(19)21)15-24(30(41)42-2)39-29(40)25-22(32)10-5-11-23(25)33;1-38-25(37)19(35-24(36)20-17(27)5-2-6-18(20)28)12-13-7-8-15(22-14(13)4-3-10-33-22)23-21(29)16(9-11-34-23)26(30,31)32;27-15-5-1-6-16(28)21(15)24(34)32-19-10-9-13(14-4-3-11-31-23(14)19)12-20(26(36)37)33-25(35)22-17(29)7-2-8-18(22)30;/h2-6,9-14,16-17,26H,7-8,15H2,1H3,(H,41,42);3-14,24H,15H2,1-2H3,(H,39,40);2-11,19H,12H2,1H3,(H,35,36);1-11,20H,12H2,(H,32,34)(H,33,35)(H,36,37);1H4/t26-;24-;19-;20-;/m0000./s1.

What are the key properties of (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methane;methyl (2S)-3-[8-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-[6-cyclopropyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1-methyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate?

(2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methane;methyl (2S)-3-[8-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-[6-cyclopropyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1-methyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate has a molecular weight of 2328.26 g/mol, XLogP of 26.63, 26 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methane;methyl (2S)-3-[8-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[8-[6-cyclopropyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1-methyl-4-(trifluoromethyl)isoquinolin-3-yl]quinolin-5-yl]propanoate is sourced from PubChem (CID 161387804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).