(1S,4R,7Z,14S,18R)-14-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3-methylbutan-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]nonadec-7-ene-4-carboxylic acid

C46H65N9O9S2 — CID 58766428

About (1S,4R,7Z,14S,18R)-14-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3-methylbutan-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]nonadec-7-ene-4-carboxylic acid

(1S,4R,7Z,14S,18R)-14-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3-methylbutan-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]nonadec-7-ene-4-carboxylic acid (PubChem CID 58766428) has the molecular formula C46H65N9O9S2 and a molecular weight of 952.21 g/mol. Its IUPAC name is (1S,4R,7Z,14S,18R)-14-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3-methylbutan-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]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,7Z,14S,18R)-14-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3-methylbutan-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]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 58766428
• Molecular Formula: C46H65N9O9S2
• Molecular Weight: 952.21 g/mol
• Exact Mass: 951.43
• IUPAC Name: (1S,4R,7Z,14S,18R)-14-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3-methylbutan-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]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)N[C@H](CN5CCCN(C(C)C)S5(=O)=O)C(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C46H65N9O9S2/c1-27(2)37(25-53-18-13-19-55(29(5)6)66(53,61)62)50-44(60)49-34-15-12-10-8-9-11-14-30-23-46(30,43(58)59)52-41(56)39-21-32(24-54(39)42(34)57)64-40-22-36(38-26-65-45(51-38)47-28(3)4)48-35-20-31(63-7)16-17-33(35)40/h11,14,16-17,20,22,26-30,32,34,37,39H,8-10,12-13,15,18-19,21,23-25H2,1-7H3,(H,47,51)(H,52,56)(H,58,59)(H2,49,50,60)/b14-11-/t30?,32-,34+,37-,39+,46-/m1/s1
• InChIKey: PEIADBLFCVHFJS-AQHBAVPQSA-N
• XLogP: 5.37
• TPSA: 224.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.21
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3-methylbutan-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]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,7Z,14S,18R)-14-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3-methylbutan-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]nonadec-7-ene-4-carboxylic acid (CID 58766428) is (1S,4R,7Z,14S,18R)-14-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3-methylbutan-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]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,7Z,14S,18R)-14-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3-methylbutan-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]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,7Z,14S,18R)-14-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3-methylbutan-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]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)N[C@H](CN5CCCN(C(C)C)S5(=O)=O)C(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (1S,4R,7Z,14S,18R)-14-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3-methylbutan-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]nonadec-7-ene-4-carboxylic acid?

The InChIKey is PEIADBLFCVHFJS-AQHBAVPQSA-N. The full InChI is InChI=1S/C46H65N9O9S2/c1-27(2)37(25-53-18-13-19-55(29(5)6)66(53,61)62)50-44(60)49-34-15-12-10-8-9-11-14-30-23-46(30,43(58)59)52-41(56)39-21-32(24-54(39)42(34)57)64-40-22-36(38-26-65-45(51-38)47-28(3)4)48-35-20-31(63-7)16-17-33(35)40/h11,14,16-17,20,22,26-30,32,34,37,39H,8-10,12-13,15,18-19,21,23-25H2,1-7H3,(H,47,51)(H,52,56)(H,58,59)(H2,49,50,60)/b14-11-/t30?,32-,34+,37-,39+,46-/m1/s1.

What are the key properties of (1S,4R,7Z,14S,18R)-14-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3-methylbutan-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]nonadec-7-ene-4-carboxylic acid?

(1S,4R,7Z,14S,18R)-14-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3-methylbutan-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]nonadec-7-ene-4-carboxylic acid has a molecular weight of 952.21 g/mol, XLogP of 5.37, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7Z,14S,18R)-14-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3-methylbutan-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]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 58766428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).