(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-oxo-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid

C50H60N8O9S — CID 11216842

About (1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-oxo-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid

(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-oxo-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid (PubChem CID 11216842) has the molecular formula C50H60N8O9S and a molecular weight of 949.14 g/mol. Its IUPAC name is (1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-oxo-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-oxo-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 11216842
• Molecular Formula: C50H60N8O9S
• Molecular Weight: 949.14 g/mol
• Exact Mass: 948.42
• IUPAC Name: (1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-oxo-1-(1-oxo-3,4-dihydroisoquinolin-2-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]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](C(=O)N5CCc6ccccc6C5=O)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C50H60N8O9S/c1-28(2)51-48-54-38(27-68-48)37-24-40(34-19-18-31(66-6)22-36(34)52-37)67-32-23-39-42(59)56-50(46(63)64)25-30(50)15-10-8-7-9-11-17-35(44(61)58(39)26-32)53-47(65)55-41(49(3,4)5)45(62)57-21-20-29-14-12-13-16-33(29)43(57)60/h10,12-16,18-19,22,24,27-28,30,32,35,39,41H,7-9,11,17,20-21,23,25-26H2,1-6H3,(H,51,54)(H,56,59)(H,63,64)(H2,53,55,65)/b15-10-/t30?,32-,35+,39+,41-,50-/m1/s1
• InChIKey: NAHMJGHQVCLLSG-UWHSJFLPSA-N
• XLogP: 6.32
• TPSA: 221.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.14
LogP ≤ 5	6.32
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)-3,3-dimethyl-1-oxo-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-oxo-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid (CID 11216842) is (1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-oxo-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-oxo-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-oxo-1-(1-oxo-3,4-dihydroisoquinolin-2-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]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](C(=O)N5CCc6ccccc6C5=O)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-[[(2S)-3,3-dimethyl-1-oxo-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid?

The InChIKey is NAHMJGHQVCLLSG-UWHSJFLPSA-N. The full InChI is InChI=1S/C50H60N8O9S/c1-28(2)51-48-54-38(27-68-48)37-24-40(34-19-18-31(66-6)22-36(34)52-37)67-32-23-39-42(59)56-50(46(63)64)25-30(50)15-10-8-7-9-11-17-35(44(61)58(39)26-32)53-47(65)55-41(49(3,4)5)45(62)57-21-20-29-14-12-13-16-33(29)43(57)60/h10,12-16,18-19,22,24,27-28,30,32,35,39,41H,7-9,11,17,20-21,23,25-26H2,1-6H3,(H,51,54)(H,56,59)(H,63,64)(H2,53,55,65)/b15-10-/t30?,32-,35+,39+,41-,50-/m1/s1.

What are the key properties of (1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-oxo-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid?

(1S,4R,7Z,14S,18R)-14-[[(2S)-3,3-dimethyl-1-oxo-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid has a molecular weight of 949.14 g/mol, XLogP of 6.32, 10 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)-3,3-dimethyl-1-oxo-1-(1-oxo-3,4-dihydroisoquinolin-2-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]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 11216842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).