(1S,4R,14S,18R)-14-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

C94H118FN15O16S2 — CID 158042952

About (1S,4R,14S,18R)-14-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

(1S,4R,14S,18R)-14-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (PubChem CID 158042952) has the molecular formula C94H118FN15O16S2 and a molecular weight of 1797.20 g/mol. Its IUPAC name is (1S,4R,14S,18R)-14-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,14S,18R)-14-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
• PubChem CID: 158042952
• Molecular Formula: C94H118FN15O16S2
• Molecular Weight: 1797.20 g/mol
• Exact Mass: 1795.83
• IUPAC Name: (1S,4R,14S,18R)-14-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5CCCCCCC[C@H](NC(=O)N[C@H](C(=O)c5ccc(F)cc5)C(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5CCCCCCC[C@H](NC(=O)N[C@H](C(=O)c5ccc(N(C)C)cc5)C(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C48H62N8O8S.C46H56FN7O8S/c1-27(2)41(42(57)29-15-17-31(18-16-29)55(5)6)53-46(62)51-35-14-12-10-8-9-11-13-30-24-48(30,45(60)61)54-43(58)39-22-33(25-56(39)44(35)59)64-40-23-37(38-26-65-47(52-38)49-28(3)4)50-36-21-32(63-7)19-20-34(36)40;1-25(2)39(40(55)27-13-15-29(47)16-14-27)52-44(60)50-33-12-10-8-6-7-9-11-28-22-46(28,43(58)59)53-41(56)37-20-31(23-54(37)42(33)57)62-38-21-35(36-24-63-45(51-36)48-26(3)4)49-34-19-30(61-5)17-18-32(34)38/h15-21,23,26-28,30,33,35,39,41H,8-14,22,24-25H2,1-7H3,(H,49,52)(H,54,58)(H,60,61)(H2,51,53,62);13-19,21,24-26,28,31,33,37,39H,6-12,20,22-23H2,1-5H3,(H,48,51)(H,53,56)(H,58,59)(H2,50,52,60)/t30?,33-,35+,39+,41+,48-;28?,31-,33+,37+,39+,46-/m11/s1
• InChIKey: FIONOAZNLZKJRP-GZPNGVOXSA-N
• XLogP: 13.83
• TPSA: 405.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1797.20
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (1S,4R,14S,18R)-14-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The IUPAC name of (1S,4R,14S,18R)-14-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (CID 158042952) is (1S,4R,14S,18R)-14-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

What is the SMILES notation for (1S,4R,14S,18R)-14-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The canonical SMILES for (1S,4R,14S,18R)-14-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5CCCCCCC[C@H](NC(=O)N[C@H](C(=O)c5ccc(F)cc5)C(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5CCCCCCC[C@H](NC(=O)N[C@H](C(=O)c5ccc(N(C)C)cc5)C(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (1S,4R,14S,18R)-14-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The InChIKey is FIONOAZNLZKJRP-GZPNGVOXSA-N. The full InChI is InChI=1S/C48H62N8O8S.C46H56FN7O8S/c1-27(2)41(42(57)29-15-17-31(18-16-29)55(5)6)53-46(62)51-35-14-12-10-8-9-11-13-30-24-48(30,45(60)61)54-43(58)39-22-33(25-56(39)44(35)59)64-40-23-37(38-26-65-47(52-38)49-28(3)4)50-36-21-32(63-7)19-20-34(36)40;1-25(2)39(40(55)27-13-15-29(47)16-14-27)52-44(60)50-33-12-10-8-6-7-9-11-28-22-46(28,43(58)59)53-41(56)37-20-31(23-54(37)42(33)57)62-38-21-35(36-24-63-45(51-36)48-26(3)4)49-34-19-30(61-5)17-18-32(34)38/h15-21,23,26-28,30,33,35,39,41H,8-14,22,24-25H2,1-7H3,(H,49,52)(H,54,58)(H,60,61)(H2,51,53,62);13-19,21,24-26,28,31,33,37,39H,6-12,20,22-23H2,1-5H3,(H,48,51)(H,53,56)(H,58,59)(H2,50,52,60)/t30?,33-,35+,39+,41+,48-;28?,31-,33+,37+,39+,46-/m11/s1.

What are the key properties of (1S,4R,14S,18R)-14-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

(1S,4R,14S,18R)-14-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid has a molecular weight of 1797.20 g/mol, XLogP of 13.83, 25 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,14S,18R)-14-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;(1S,4R,14S,18R)-14-[[(2S)-1-(4-fluorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is sourced from PubChem (CID 158042952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).