(2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[5-[2-fluoro-4-[(7S)-7-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;3-fluoro-4-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid

C107H123F8N15O15S2 — CID 167591377

About (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[5-[2-fluoro-4-[(7S)-7-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;3-fluoro-4-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid

(2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[5-[2-fluoro-4-[(7S)-7-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;3-fluoro-4-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid (PubChem CID 167591377) has the molecular formula C107H123F8N15O15S2 and a molecular weight of 2075.37 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[5-[2-fluoro-4-[(7S)-7-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;3-fluoro-4-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[5-[2-fluoro-4-[(7S)-7-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;3-fluoro-4-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid
• PubChem CID: 167591377
• Molecular Formula: C107H123F8N15O15S2
• Molecular Weight: 2075.37 g/mol
• Exact Mass: 2073.86
• IUPAC Name: (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[5-[2-fluoro-4-[(7S)-7-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;3-fluoro-4-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid
• SMILES: C[C@@H]1CN(c2ccc(-c3ccc(C(=O)O)cc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCC(=O)c2ccc(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)c(F)c2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCN)C(C)(C)C)cc1
• InChI: InChI=1S/C54H61F4N7O7S.C27H26F4N4O4.C26H36N4O4S/c1-30-26-64(27-31(2)63(30)7)45-18-16-35(20-44(45)62-50(70)40-25-59-48(69)23-41(40)54(56,57)58)39-17-15-36(19-43(39)55)47(68)10-8-9-37(66)21-42(53(4,5)6)52(72)65-28-38(67)22-46(65)51(71)60-24-33-11-13-34(14-12-33)49-32(3)61-29-73-49;1-14-12-35(13-15(2)34(14)3)23-7-5-16(18-6-4-17(26(38)39)8-21(18)28)9-22(23)33-25(37)19-11-32-24(36)10-20(19)27(29,30)31;1-16-23(35-15-29-16)18-7-5-17(6-8-18)13-28-24(33)22-12-20(32)14-30(22)25(34)21(26(2,3)4)11-19(31)9-10-27/h11-20,23,25,29-31,38,42,46,67H,8-10,21-22,24,26-28H2,1-7H3,(H,59,69)(H,60,71)(H,62,70);4-11,14-15H,12-13H2,1-3H3,(H,32,36)(H,33,37)(H,38,39);5-8,15,20-22,32H,9-14,27H2,1-4H3,(H,28,33)/t30-,31+,38-,42-,46+;14-,15+;20-,21-,22+/m1.1/s1
• InChIKey: IMDXQZWPRBVJFR-MKTLRBJDSA-N
• XLogP: 16.01
• TPSA: 416.47 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2075.37
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[5-[2-fluoro-4-[(7S)-7-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;3-fluoro-4-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid?

The IUPAC name of (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[5-[2-fluoro-4-[(7S)-7-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;3-fluoro-4-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid (CID 167591377) is (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[5-[2-fluoro-4-[(7S)-7-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;3-fluoro-4-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid.

What is the SMILES notation for (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[5-[2-fluoro-4-[(7S)-7-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;3-fluoro-4-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid?

The canonical SMILES for (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[5-[2-fluoro-4-[(7S)-7-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;3-fluoro-4-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid is C[C@@H]1CN(c2ccc(-c3ccc(C(=O)O)cc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCC(=O)c2ccc(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)c(F)c2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCN)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[5-[2-fluoro-4-[(7S)-7-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;3-fluoro-4-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid?

The InChIKey is IMDXQZWPRBVJFR-MKTLRBJDSA-N. The full InChI is InChI=1S/C54H61F4N7O7S.C27H26F4N4O4.C26H36N4O4S/c1-30-26-64(27-31(2)63(30)7)45-18-16-35(20-44(45)62-50(70)40-25-59-48(69)23-41(40)54(56,57)58)39-17-15-36(19-43(39)55)47(68)10-8-9-37(66)21-42(53(4,5)6)52(72)65-28-38(67)22-46(65)51(71)60-24-33-11-13-34(14-12-33)49-32(3)61-29-73-49;1-14-12-35(13-15(2)34(14)3)23-7-5-16(18-6-4-17(26(38)39)8-21(18)28)9-22(23)33-25(37)19-11-32-24(36)10-20(19)27(29,30)31;1-16-23(35-15-29-16)18-7-5-17(6-8-18)13-28-24(33)22-12-20(32)14-30(22)25(34)21(26(2,3)4)11-19(31)9-10-27/h11-20,23,25,29-31,38,42,46,67H,8-10,21-22,24,26-28H2,1-7H3,(H,59,69)(H,60,71)(H,62,70);4-11,14-15H,12-13H2,1-3H3,(H,32,36)(H,33,37)(H,38,39);5-8,15,20-22,32H,9-14,27H2,1-4H3,(H,28,33)/t30-,31+,38-,42-,46+;14-,15+;20-,21-,22+/m1.1/s1.

What are the key properties of (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[5-[2-fluoro-4-[(7S)-7-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;3-fluoro-4-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid?

(2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[5-[2-fluoro-4-[(7S)-7-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;3-fluoro-4-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid has a molecular weight of 2075.37 g/mol, XLogP of 16.01, 30 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;N-[5-[2-fluoro-4-[(7S)-7-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;3-fluoro-4-[3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzoic acid is sourced from PubChem (CID 167591377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).