(1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylamino]-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]nonadec-7-ene-4-carboxylic acid

C48H59N7O11S2 — CID 89340534

About (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylamino]-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]nonadec-7-ene-4-carboxylic acid

(1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylamino]-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]nonadec-7-ene-4-carboxylic acid (PubChem CID 89340534) has the molecular formula C48H59N7O11S2 and a molecular weight of 974.17 g/mol. Its IUPAC name is (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylamino]-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]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylamino]-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]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 89340534
• Molecular Formula: C48H59N7O11S2
• Molecular Weight: 974.17 g/mol
• Exact Mass: 973.37
• IUPAC Name: (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylamino]-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]nonadec-7-ene-4-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)OC(C(=O)N(C)S(=O)(=O)c5ccccc5)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C48H59N7O11S2/c1-28(2)49-45-51-37(27-67-45)36-24-39(33-21-20-30(64-7)22-35(33)50-36)65-31-23-38-41(56)53-48(44(59)60)25-29(48)16-12-9-8-10-15-19-34(42(57)55(38)26-31)52-46(61)66-40(47(3,4)5)43(58)54(6)68(62,63)32-17-13-11-14-18-32/h11-14,16-18,20-22,24,27-29,31,34,38,40H,8-10,15,19,23,25-26H2,1-7H3,(H,49,51)(H,52,61)(H,53,56)(H,59,60)/b16-12-/t29?,31-,34+,38+,40?,48-/m1/s1
• InChIKey: MCEOQDIPBNJXII-MYPWASKOSA-N
• XLogP: 6.37
• TPSA: 235.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.17
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylamino]-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]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylamino]-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]nonadec-7-ene-4-carboxylic acid (CID 89340534) is (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylamino]-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]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylamino]-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]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylamino]-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]nonadec-7-ene-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)OC(C(=O)N(C)S(=O)(=O)c5ccccc5)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylamino]-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]nonadec-7-ene-4-carboxylic acid?

The InChIKey is MCEOQDIPBNJXII-MYPWASKOSA-N. The full InChI is InChI=1S/C48H59N7O11S2/c1-28(2)49-45-51-37(27-67-45)36-24-39(33-21-20-30(64-7)22-35(33)50-36)65-31-23-38-41(56)53-48(44(59)60)25-29(48)16-12-9-8-10-15-19-34(42(57)55(38)26-31)52-46(61)66-40(47(3,4)5)43(58)54(6)68(62,63)32-17-13-11-14-18-32/h11-14,16-18,20-22,24,27-29,31,34,38,40H,8-10,15,19,23,25-26H2,1-7H3,(H,49,51)(H,52,61)(H,53,56)(H,59,60)/b16-12-/t29?,31-,34+,38+,40?,48-/m1/s1.

What are the key properties of (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylamino]-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]nonadec-7-ene-4-carboxylic acid?

(1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylamino]-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]nonadec-7-ene-4-carboxylic acid has a molecular weight of 974.17 g/mol, XLogP of 6.37, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7Z,14S,18R)-14-[[1-[benzenesulfonyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylamino]-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]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 89340534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).