(1S,4R,14S,18R)-14-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-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)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-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;methane

C95H134N16O17S3 — CID 158591023

About (1S,4R,14S,18R)-14-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-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)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-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;methane

(1S,4R,14S,18R)-14-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-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)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-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;methane (PubChem CID 158591023) has the molecular formula C95H134N16O17S3 and a molecular weight of 1868.41 g/mol. Its IUPAC name is (1S,4R,14S,18R)-14-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-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)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-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;methane.

Molecular Properties

• Compound Name: (1S,4R,14S,18R)-14-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-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)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-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;methane
• PubChem CID: 158591023
• Molecular Formula: C95H134N16O17S3
• Molecular Weight: 1868.41 g/mol
• Exact Mass: 1866.93
• IUPAC Name: (1S,4R,14S,18R)-14-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-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)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-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;methane
• SMILES: C.C.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5CCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c5ccccc5)C(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](CN5CCCC5=O)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C48H64N8O9S2.C45H62N8O8S.2CH4/c1-29(2)49-46-52-38(28-66-46)37-24-40(34-21-20-31(64-7)22-36(34)50-37)65-32-23-39-42(57)54-48(44(59)60)25-30(48)16-12-9-8-10-15-19-35(43(58)56(39)26-32)51-45(61)53-41(47(3,4)5)27-55(6)67(62,63)33-17-13-11-14-18-33;1-26(2)46-43-49-34(25-62-43)33-21-36(30-17-16-28(60-6)19-32(30)47-33)61-29-20-35-39(55)51-45(41(57)58)22-27(45)13-10-8-7-9-11-14-31(40(56)53(35)23-29)48-42(59)50-37(44(3,4)5)24-52-18-12-15-38(52)54;;/h11,13-14,17-18,20-22,24,28-30,32,35,39,41H,8-10,12,15-16,19,23,25-27H2,1-7H3,(H,49,52)(H,54,57)(H,59,60)(H2,51,53,61);16-17,19,21,25-27,29,31,35,37H,7-15,18,20,22-24H2,1-6H3,(H,46,49)(H,51,55)(H,57,58)(H2,48,50,59);2*1H4/t30?,32-,35+,39+,41-,48-;27?,29-,31+,35+,37-,45-;;/m11../s1
• InChIKey: HULFLXARTOPKJL-JTVRUVHOSA-N
• XLogP: 13.86
• TPSA: 425.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1868.41
LogP ≤ 5	13.86
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-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-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)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-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;methane?

The IUPAC name of (1S,4R,14S,18R)-14-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-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)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-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;methane (CID 158591023) is (1S,4R,14S,18R)-14-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-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)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-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;methane.

What is the SMILES notation for (1S,4R,14S,18R)-14-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-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)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-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;methane?

The canonical SMILES for (1S,4R,14S,18R)-14-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-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)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-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;methane is C.C.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5CCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c5ccccc5)C(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](CN5CCCC5=O)C(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-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-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)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-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;methane?

The InChIKey is HULFLXARTOPKJL-JTVRUVHOSA-N. The full InChI is InChI=1S/C48H64N8O9S2.C45H62N8O8S.2CH4/c1-29(2)49-46-52-38(28-66-46)37-24-40(34-21-20-31(64-7)22-36(34)50-37)65-32-23-39-42(57)54-48(44(59)60)25-30(48)16-12-9-8-10-15-19-35(43(58)56(39)26-32)51-45(61)53-41(47(3,4)5)27-55(6)67(62,63)33-17-13-11-14-18-33;1-26(2)46-43-49-34(25-62-43)33-21-36(30-17-16-28(60-6)19-32(30)47-33)61-29-20-35-39(55)51-45(41(57)58)22-27(45)13-10-8-7-9-11-14-31(40(56)53(35)23-29)48-42(59)50-37(44(3,4)5)24-52-18-12-15-38(52)54;;/h11,13-14,17-18,20-22,24,28-30,32,35,39,41H,8-10,12,15-16,19,23,25-27H2,1-7H3,(H,49,52)(H,54,57)(H,59,60)(H2,51,53,61);16-17,19,21,25-27,29,31,35,37H,7-15,18,20,22-24H2,1-6H3,(H,46,49)(H,51,55)(H,57,58)(H2,48,50,59);2*1H4/t30?,32-,35+,39+,41-,48-;27?,29-,31+,35+,37-,45-;;/m11../s1.

What are the key properties of (1S,4R,14S,18R)-14-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-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)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-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;methane?

(1S,4R,14S,18R)-14-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-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)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-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;methane has a molecular weight of 1868.41 g/mol, XLogP of 13.86, 24 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-[benzenesulfonyl(methyl)amino]-3,3-dimethylbutan-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)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-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;methane is sourced from PubChem (CID 158591023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).