(3S,13S,16S,18R)-3-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid

C48H61N7O10S2 — CID 90926571

About (3S,13S,16S,18R)-3-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid

(3S,13S,16S,18R)-3-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid (PubChem CID 90926571) has the molecular formula C48H61N7O10S2 and a molecular weight of 960.19 g/mol. Its IUPAC name is (3S,13S,16S,18R)-3-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid.

Molecular Properties

• Compound Name: (3S,13S,16S,18R)-3-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid
• PubChem CID: 90926571
• Molecular Formula: C48H61N7O10S2
• Molecular Weight: 960.19 g/mol
• Exact Mass: 959.39
• IUPAC Name: (3S,13S,16S,18R)-3-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@H](C(=O)O)CCC=CCCCCC[C@H](NC(=O)O[C@H](CN5Cc6ccccc6S5(=O)=O)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C48H61N7O10S2/c1-29(2)49-46-52-38(28-66-46)37-24-40(33-21-20-31(63-6)22-36(33)50-37)64-32-23-39-43(56)51-35(45(58)59)18-13-11-9-7-8-10-12-17-34(44(57)55(39)26-32)53-47(60)65-42(48(3,4)5)27-54-25-30-16-14-15-19-41(30)67(54,61)62/h9,11,14-16,19-22,24,28-29,32,34-35,39,42H,7-8,10,12-13,17-18,23,25-27H2,1-6H3,(H,49,52)(H,51,56)(H,53,60)(H,58,59)/t32-,34+,35+,39+,42-/m1/s1
• InChIKey: JBFIEALYYVDWGQ-RCYGXVPMSA-N
• XLogP: 7.12
• TPSA: 218.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.19
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,13S,16S,18R)-3-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid?

The IUPAC name of (3S,13S,16S,18R)-3-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid (CID 90926571) is (3S,13S,16S,18R)-3-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid.

What is the SMILES notation for (3S,13S,16S,18R)-3-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid?

The canonical SMILES for (3S,13S,16S,18R)-3-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@H](C(=O)O)CCC=CCCCCC[C@H](NC(=O)O[C@H](CN5Cc6ccccc6S5(=O)=O)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (3S,13S,16S,18R)-3-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid?

The InChIKey is JBFIEALYYVDWGQ-RCYGXVPMSA-N. The full InChI is InChI=1S/C48H61N7O10S2/c1-29(2)49-46-52-38(28-66-46)37-24-40(33-21-20-31(63-6)22-36(33)50-37)64-32-23-39-43(56)51-35(45(58)59)18-13-11-9-7-8-10-12-17-34(44(57)55(39)26-32)53-47(60)65-42(48(3,4)5)27-54-25-30-16-14-15-19-41(30)67(54,61)62/h9,11,14-16,19-22,24,28-29,32,34-35,39,42H,7-8,10,12-13,17-18,23,25-27H2,1-6H3,(H,49,52)(H,51,56)(H,53,60)(H,58,59)/t32-,34+,35+,39+,42-/m1/s1.

What are the key properties of (3S,13S,16S,18R)-3-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid?

(3S,13S,16S,18R)-3-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid has a molecular weight of 960.19 g/mol, XLogP of 7.12, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,13S,16S,18R)-3-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]oxycarbonylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid is sourced from PubChem (CID 90926571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).