(1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C46H64N8O10S2 — CID 90817222

About (1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 90817222) has the molecular formula C46H64N8O10S2 and a molecular weight of 953.20 g/mol. Its IUPAC name is (1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 90817222
• Molecular Formula: C46H64N8O10S2
• Molecular Weight: 953.20 g/mol
• Exact Mass: 952.42
• IUPAC Name: (1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-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-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)CC5C=CCCCCC[C@H](NC(=O)O[C@H](CN5CCN(C(C)C)S5(=O)=O)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C46H64N8O10S2/c1-27(2)47-43-49-36(26-65-43)35-22-38(32-17-16-30(62-8)20-34(32)48-35)63-31-21-37-40(55)51-46(42(57)58)23-29(46)14-12-10-9-11-13-15-33(41(56)53(37)24-31)50-44(59)64-39(45(5,6)7)25-52-18-19-54(28(3)4)66(52,60)61/h12,14,16-17,20,22,26-29,31,33,37,39H,9-11,13,15,18-19,21,23-25H2,1-8H3,(H,47,49)(H,50,59)(H,51,55)(H,57,58)/t29?,31-,33+,37+,39-,46-/m1/s1
• InChIKey: SLALOCGLMGOIIF-BJLMDXRSSA-N
• XLogP: 5.80
• TPSA: 221.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.20
LogP ≤ 5	5.80
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 (1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 90817222) is (1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-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-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)CC5C=CCCCCC[C@H](NC(=O)O[C@H](CN5CCN(C(C)C)S5(=O)=O)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is SLALOCGLMGOIIF-BJLMDXRSSA-N. The full InChI is InChI=1S/C46H64N8O10S2/c1-27(2)47-43-49-36(26-65-43)35-22-38(32-17-16-30(62-8)20-34(32)48-35)63-31-21-37-40(55)51-46(42(57)58)23-29(46)14-12-10-9-11-13-15-33(41(56)53(37)24-31)50-44(59)64-39(45(5,6)7)25-52-18-19-54(28(3)4)66(52,60)61/h12,14,16-17,20,22,26-29,31,33,37,39H,9-11,13,15,18-19,21,23-25H2,1-8H3,(H,47,49)(H,50,59)(H,51,55)(H,57,58)/t29?,31-,33+,37+,39-,46-/m1/s1.

What are the key properties of (1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 953.20 g/mol, XLogP of 5.80, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-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-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 90817222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).