(1S,4R,7Z,14S,18R)-14-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-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

C47H58N8O9S2 — CID 11263122

About (1S,4R,7Z,14S,18R)-14-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-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-3H-1,2-benzothiazol-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 11263122) has the molecular formula C47H58N8O9S2 and a molecular weight of 943.16 g/mol. Its IUPAC name is (1S,4R,7Z,14S,18R)-14-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-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-3H-1,2-benzothiazol-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: 11263122
• Molecular Formula: C47H58N8O9S2
• Molecular Weight: 943.16 g/mol
• Exact Mass: 942.38
• IUPAC Name: (1S,4R,7Z,14S,18R)-14-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-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](CN5Cc6ccccc6S5(=O)=O)C(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C47H58N8O9S2/c1-27(2)37(25-54-23-29-13-11-12-16-41(29)66(54,61)62)51-45(60)50-34-15-10-8-6-7-9-14-30-22-47(30,44(58)59)53-42(56)39-20-32(24-55(39)43(34)57)64-40-21-36(38-26-65-46(52-38)48-28(3)4)49-35-19-31(63-5)17-18-33(35)40/h9,11-14,16-19,21,26-28,30,32,34,37,39H,6-8,10,15,20,22-25H2,1-5H3,(H,48,52)(H,53,56)(H,58,59)(H2,50,51,60)/b14-9-/t30?,32-,34+,37-,39+,47-/m1/s1
• InChIKey: OLFIYQWWKNPMSO-LOXJDOQJSA-N
• XLogP: 5.91
• TPSA: 221.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.16
LogP ≤ 5	5.91
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-3H-1,2-benzothiazol-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-3H-1,2-benzothiazol-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 11263122) is (1S,4R,7Z,14S,18R)-14-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-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-3H-1,2-benzothiazol-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-3H-1,2-benzothiazol-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](CN5Cc6ccccc6S5(=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-3H-1,2-benzothiazol-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 OLFIYQWWKNPMSO-LOXJDOQJSA-N. The full InChI is InChI=1S/C47H58N8O9S2/c1-27(2)37(25-54-23-29-13-11-12-16-41(29)66(54,61)62)51-45(60)50-34-15-10-8-6-7-9-14-30-22-47(30,44(58)59)53-42(56)39-20-32(24-55(39)43(34)57)64-40-21-36(38-26-65-46(52-38)48-28(3)4)49-35-19-31(63-5)17-18-33(35)40/h9,11-14,16-19,21,26-28,30,32,34,37,39H,6-8,10,15,20,22-25H2,1-5H3,(H,48,52)(H,53,56)(H,58,59)(H2,50,51,60)/b14-9-/t30?,32-,34+,37-,39+,47-/m1/s1.

What are the key properties of (1S,4R,7Z,14S,18R)-14-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-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-3H-1,2-benzothiazol-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 943.16 g/mol, XLogP of 5.91, 12 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-3H-1,2-benzothiazol-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 11263122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).