(1S,4R,7Z,14S,18R)-14-[[1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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

C44H60N8O9S2 — CID 58766866

About (1S,4R,7Z,14S,18R)-14-[[1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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-[[1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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 58766866) has the molecular formula C44H60N8O9S2 and a molecular weight of 909.14 g/mol. Its IUPAC name is (1S,4R,7Z,14S,18R)-14-[[1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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-[[1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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: 58766866
• Molecular Formula: C44H60N8O9S2
• Molecular Weight: 909.14 g/mol
• Exact Mass: 908.39
• IUPAC Name: (1S,4R,7Z,14S,18R)-14-[[1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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)NC(CN5CCCS5(=O)=O)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C44H60N8O9S2/c1-26(2)45-42-48-34(25-62-42)33-21-36(30-16-15-28(60-6)19-32(30)46-33)61-29-20-35-38(53)50-44(40(55)56)22-27(44)13-10-8-7-9-11-14-31(39(54)52(35)23-29)47-41(57)49-37(43(3,4)5)24-51-17-12-18-63(51,58)59/h10,13,15-16,19,21,25-27,29,31,35,37H,7-9,11-12,14,17-18,20,22-24H2,1-6H3,(H,45,48)(H,50,53)(H,55,56)(H2,47,49,57)/b13-10-/t27?,29-,31+,35+,37?,44-/m1/s1
• InChIKey: YVBQDNCANQGITG-DNEFHQJLSA-N
• XLogP: 5.13
• TPSA: 221.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.14
LogP ≤ 5	5.13
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-[[1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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-[[1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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 58766866) is (1S,4R,7Z,14S,18R)-14-[[1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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-[[1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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-[[1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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)NC(CN5CCCS5(=O)=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-[[1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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 YVBQDNCANQGITG-DNEFHQJLSA-N. The full InChI is InChI=1S/C44H60N8O9S2/c1-26(2)45-42-48-34(25-62-42)33-21-36(30-16-15-28(60-6)19-32(30)46-33)61-29-20-35-38(53)50-44(40(55)56)22-27(44)13-10-8-7-9-11-14-31(39(54)52(35)23-29)47-41(57)49-37(43(3,4)5)24-51-17-12-18-63(51,58)59/h10,13,15-16,19,21,25-27,29,31,35,37H,7-9,11-12,14,17-18,20,22-24H2,1-6H3,(H,45,48)(H,50,53)(H,55,56)(H2,47,49,57)/b13-10-/t27?,29-,31+,35+,37?,44-/m1/s1.

What are the key properties of (1S,4R,7Z,14S,18R)-14-[[1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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-[[1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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 909.14 g/mol, XLogP of 5.13, 11 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-[[1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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 58766866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).