(3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide

C118H135F3N12O14 — CID 159201190

About (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide

(3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide (PubChem CID 159201190) has the molecular formula C118H135F3N12O14 and a molecular weight of 2002.44 g/mol. Its IUPAC name is (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide.

Molecular Properties

• Compound Name: (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide
• PubChem CID: 159201190
• Molecular Formula: C118H135F3N12O14
• Molecular Weight: 2002.44 g/mol
• Exact Mass: 2001.02
• IUPAC Name: (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide
• SMILES: CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O)c1cncc(-c2c(C)cccc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1ccc(C(F)(F)F)cc1=O)c1cncc(-c2c(C)cccc2C)c1.Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)N2CCCCC2=O)c1.Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)CN2C(=O)CCc3cccc(CC4CC4)c32)c1
• InChI: InChI=1S/C31H33N3O4.C31H35N3O3.C29H32F3N3O3.C27H35N3O4/c1-19-5-3-6-20(2)30(19)25-14-24(16-32-17-25)26(15-29(37)38)33-27(35)18-34-28(36)12-11-22-7-4-8-23(31(22)34)13-21-9-10-21;1-19(2)13-28(34-18-23-11-6-7-12-26(23)31(34)37)30(36)33-27(14-22(5)35)24-15-25(17-32-16-24)29-20(3)9-8-10-21(29)4;1-17(2)11-25(35-10-9-23(14-26(35)37)29(30,31)32)28(38)34-24(12-20(5)36)21-13-22(16-33-15-21)27-18(3)7-6-8-19(27)4;1-17(2)12-23(30-11-6-5-10-24(30)31)27(34)29-22(14-25(32)33)20-13-21(16-28-15-20)26-18(3)8-7-9-19(26)4/h3-8,14,16-17,21,26H,9-13,15,18H2,1-2H3,(H,33,35)(H,37,38);6-12,15-17,19,27-28H,13-14,18H2,1-5H3,(H,33,36);6-10,13-17,24-25H,11-12H2,1-5H3,(H,34,38);7-9,13,15-17,22-23H,5-6,10-12,14H2,1-4H3,(H,29,34)(H,32,33)/t26-;27-,28-;24-,25-;22-,23?/m0000/s1
• InChIKey: KPHUTEMQEOXAPW-NBMQERFMSA-N
• XLogP: 20.90
• TPSA: 359.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2002.44
LogP ≤ 5	20.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide?

The IUPAC name of (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide (CID 159201190) is (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide.

What is the SMILES notation for (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide?

The canonical SMILES for (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide is CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O)c1cncc(-c2c(C)cccc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1ccc(C(F)(F)F)cc1=O)c1cncc(-c2c(C)cccc2C)c1.Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)N2CCCCC2=O)c1.Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)CN2C(=O)CCc3cccc(CC4CC4)c32)c1.

What is the InChIKey of (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide?

The InChIKey is KPHUTEMQEOXAPW-NBMQERFMSA-N. The full InChI is InChI=1S/C31H33N3O4.C31H35N3O3.C29H32F3N3O3.C27H35N3O4/c1-19-5-3-6-20(2)30(19)25-14-24(16-32-17-25)26(15-29(37)38)33-27(35)18-34-28(36)12-11-22-7-4-8-23(31(22)34)13-21-9-10-21;1-19(2)13-28(34-18-23-11-6-7-12-26(23)31(34)37)30(36)33-27(14-22(5)35)24-15-25(17-32-16-24)29-20(3)9-8-10-21(29)4;1-17(2)11-25(35-10-9-23(14-26(35)37)29(30,31)32)28(38)34-24(12-20(5)36)21-13-22(16-33-15-21)27-18(3)7-6-8-19(27)4;1-17(2)12-23(30-11-6-5-10-24(30)31)27(34)29-22(14-25(32)33)20-13-21(16-28-15-20)26-18(3)8-7-9-19(26)4/h3-8,14,16-17,21,26H,9-13,15,18H2,1-2H3,(H,33,35)(H,37,38);6-12,15-17,19,27-28H,13-14,18H2,1-5H3,(H,33,36);6-10,13-17,24-25H,11-12H2,1-5H3,(H,34,38);7-9,13,15-17,22-23H,5-6,10-12,14H2,1-4H3,(H,29,34)(H,32,33)/t26-;27-,28-;24-,25-;22-,23?/m0000/s1.

What are the key properties of (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide?

(3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide has a molecular weight of 2002.44 g/mol, XLogP of 20.90, 36 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide is sourced from PubChem (CID 159201190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).