(2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(cyclopropylcarbamoyl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoate

C117H82Cl6F9N13O17 — CID 159359421

About (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(cyclopropylcarbamoyl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoate

(2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(cyclopropylcarbamoyl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoate (PubChem CID 159359421) has the molecular formula C117H82Cl6F9N13O17 and a molecular weight of 2325.72 g/mol. Its IUPAC name is (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(cyclopropylcarbamoyl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-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;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(cyclopropylcarbamoyl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoate
• PubChem CID: 159359421
• Molecular Formula: C117H82Cl6F9N13O17
• Molecular Weight: 2325.72 g/mol
• Exact Mass: 2321.39
• IUPAC Name: (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(cyclopropylcarbamoyl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2cc3ccccc3oc2=O)c2ncccc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(C(=O)NC2CC2)cc1F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(C(=O)N[C@@H](C)C(F)(F)F)cc1F.O=C(N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)c2ncccc12)C(=O)O)c1c(F)cccc1F
• InChI: InChI=1S/C31H22ClF5N4O4.C31H23ClF2N4O4.C29H20Cl2N2O5.C26H17Cl2F2N3O4/c1-15(31(35,36)37)40-28(42)18-11-23(33)26(24(34)12-18)29(43)41-25(30(44)45-2)13-17-6-8-21(27-19(17)4-3-9-39-27)20-7-5-16(14-38)10-22(20)32;1-42-31(41)26(38-30(40)27-24(33)12-18(13-25(27)34)29(39)37-19-6-7-19)14-17-5-9-22(28-20(17)3-2-10-36-28)21-8-4-16(15-35)11-23(21)32;1-37-29(36)23(33-27(34)25-21(30)8-4-9-22(25)31)15-16-11-12-19(26-18(16)7-5-13-32-26)20-14-17-6-2-3-10-24(17)38-28(20)35;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/h3-12,15,25H,13H2,1-2H3,(H,40,42)(H,41,43);2-5,8-13,19,26H,6-7,14H2,1H3,(H,37,39)(H,38,40);2-14,23H,15H2,1H3,(H,33,34);1-11,20H,12H2,(H,32,34)(H,33,35)(H,36,37)/t15-,25-;26-;23-;20-/m0000/s1
• InChIKey: LIIOMCDFVOWOTF-BWVXBOKJSA-N
• XLogP: 22.34
• TPSA: 449.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2325.72
LogP ≤ 5	22.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(cyclopropylcarbamoyl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-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;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(cyclopropylcarbamoyl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoate (CID 159359421) is (2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(cyclopropylcarbamoyl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-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;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(cyclopropylcarbamoyl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-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;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(cyclopropylcarbamoyl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoate is COC(=O)[C@H](Cc1ccc(-c2cc3ccccc3oc2=O)c2ncccc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(C(=O)NC2CC2)cc1F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(C(=O)N[C@@H](C)C(F)(F)F)cc1F.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;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(cyclopropylcarbamoyl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoate?

The InChIKey is LIIOMCDFVOWOTF-BWVXBOKJSA-N. The full InChI is InChI=1S/C31H22ClF5N4O4.C31H23ClF2N4O4.C29H20Cl2N2O5.C26H17Cl2F2N3O4/c1-15(31(35,36)37)40-28(42)18-11-23(33)26(24(34)12-18)29(43)41-25(30(44)45-2)13-17-6-8-21(27-19(17)4-3-9-39-27)20-7-5-16(14-38)10-22(20)32;1-42-31(41)26(38-30(40)27-24(33)12-18(13-25(27)34)29(39)37-19-6-7-19)14-17-5-9-22(28-20(17)3-2-10-36-28)21-8-4-16(15-35)11-23(21)32;1-37-29(36)23(33-27(34)25-21(30)8-4-9-22(25)31)15-16-11-12-19(26-18(16)7-5-13-32-26)20-14-17-6-2-3-10-24(17)38-28(20)35;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/h3-12,15,25H,13H2,1-2H3,(H,40,42)(H,41,43);2-5,8-13,19,26H,6-7,14H2,1H3,(H,37,39)(H,38,40);2-14,23H,15H2,1H3,(H,33,34);1-11,20H,12H2,(H,32,34)(H,33,35)(H,36,37)/t15-,25-;26-;23-;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;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(cyclopropylcarbamoyl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoate?

(2S)-3-[8-[(2,6-dichlorobenzoyl)amino]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(cyclopropylcarbamoyl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoate has a molecular weight of 2325.72 g/mol, XLogP of 22.34, 29 rotatable bonds, 8 hydrogen bond donors, and 22 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;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(cyclopropylcarbamoyl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyl]benzoyl]amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoate is sourced from PubChem (CID 159359421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).