(1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-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

C43H57N7O10S2 — CID 90735191

About (1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-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-1,2-thiazolidin-2-yl)-3-methylbutan-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 90735191) has the molecular formula C43H57N7O10S2 and a molecular weight of 896.10 g/mol. Its IUPAC name is (1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-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-1,2-thiazolidin-2-yl)-3-methylbutan-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: 90735191
• Molecular Formula: C43H57N7O10S2
• Molecular Weight: 896.10 g/mol
• Exact Mass: 895.36
• IUPAC Name: (1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-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](CN5CCCS5(=O)=O)C(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C43H57N7O10S2/c1-25(2)37(23-49-16-11-17-62(49,56)57)60-42(55)47-31-13-10-8-6-7-9-12-27-21-43(27,40(53)54)48-38(51)35-19-29(22-50(35)39(31)52)59-36-20-33(34-24-61-41(46-34)44-26(3)4)45-32-18-28(58-5)14-15-30(32)36/h9,12,14-15,18,20,24-27,29,31,35,37H,6-8,10-11,13,16-17,19,21-23H2,1-5H3,(H,44,46)(H,47,55)(H,48,51)(H,53,54)/t27?,29-,31+,35+,37-,43-/m1/s1
• InChIKey: KDJPCQLUTOJZSZ-GAIDMHHTSA-N
• XLogP: 5.17
• TPSA: 218.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.10
LogP ≤ 5	5.17
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-1,2-thiazolidin-2-yl)-3-methylbutan-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-1,2-thiazolidin-2-yl)-3-methylbutan-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 90735191) is (1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-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-1,2-thiazolidin-2-yl)-3-methylbutan-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-1,2-thiazolidin-2-yl)-3-methylbutan-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](CN5CCCS5(=O)=O)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-1,2-thiazolidin-2-yl)-3-methylbutan-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 KDJPCQLUTOJZSZ-GAIDMHHTSA-N. The full InChI is InChI=1S/C43H57N7O10S2/c1-25(2)37(23-49-16-11-17-62(49,56)57)60-42(55)47-31-13-10-8-6-7-9-12-27-21-43(27,40(53)54)48-38(51)35-19-29(22-50(35)39(31)52)59-36-20-33(34-24-61-41(46-34)44-26(3)4)45-32-18-28(58-5)14-15-30(32)36/h9,12,14-15,18,20,24-27,29,31,35,37H,6-8,10-11,13,16-17,19,21-23H2,1-5H3,(H,44,46)(H,47,55)(H,48,51)(H,53,54)/t27?,29-,31+,35+,37-,43-/m1/s1.

What are the key properties of (1S,4R,14S,18R)-14-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-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-1,2-thiazolidin-2-yl)-3-methylbutan-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 896.10 g/mol, XLogP of 5.17, 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-1,2-thiazolidin-2-yl)-3-methylbutan-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 90735191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).