(1S,4R,7Z,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2R)-3-methyl-1-(2-oxocyclopentyl)butan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C45H59N7O8S — CID 59005320

About (1S,4R,7Z,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2R)-3-methyl-1-(2-oxocyclopentyl)butan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,7Z,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2R)-3-methyl-1-(2-oxocyclopentyl)butan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 59005320) has the molecular formula C45H59N7O8S and a molecular weight of 858.07 g/mol. Its IUPAC name is (1S,4R,7Z,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2R)-3-methyl-1-(2-oxocyclopentyl)butan-2-yl]carbamoylamino]-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)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2R)-3-methyl-1-(2-oxocyclopentyl)butan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 59005320
• Molecular Formula: C45H59N7O8S
• Molecular Weight: 858.07 g/mol
• Exact Mass: 857.41
• IUPAC Name: (1S,4R,7Z,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2R)-3-methyl-1-(2-oxocyclopentyl)butan-2-yl]carbamoylamino]-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](CC5CCCC5=O)C(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C45H59N7O8S/c1-25(2)33(18-27-12-11-15-38(27)53)49-43(58)48-32-14-10-8-6-7-9-13-28-22-45(28,42(56)57)51-40(54)37-20-30(23-52(37)41(32)55)60-39-21-35(36-24-61-44(50-36)46-26(3)4)47-34-19-29(59-5)16-17-31(34)39/h9,13,16-17,19,21,24-28,30,32-33,37H,6-8,10-12,14-15,18,20,22-23H2,1-5H3,(H,46,50)(H,51,54)(H,56,57)(H2,48,49,58)/b13-9-/t27?,28?,30-,32+,33-,37+,45-/m1/s1
• InChIKey: YVSUUZZCJHNWQT-FGGCBCSNSA-N
• XLogP: 6.47
• TPSA: 201.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.07
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2R)-3-methyl-1-(2-oxocyclopentyl)butan-2-yl]carbamoylamino]-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)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2R)-3-methyl-1-(2-oxocyclopentyl)butan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 59005320) is (1S,4R,7Z,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2R)-3-methyl-1-(2-oxocyclopentyl)butan-2-yl]carbamoylamino]-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)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2R)-3-methyl-1-(2-oxocyclopentyl)butan-2-yl]carbamoylamino]-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)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2R)-3-methyl-1-(2-oxocyclopentyl)butan-2-yl]carbamoylamino]-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](CC5CCCC5=O)C(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (1S,4R,7Z,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2R)-3-methyl-1-(2-oxocyclopentyl)butan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is YVSUUZZCJHNWQT-FGGCBCSNSA-N. The full InChI is InChI=1S/C45H59N7O8S/c1-25(2)33(18-27-12-11-15-38(27)53)49-43(58)48-32-14-10-8-6-7-9-13-28-22-45(28,42(56)57)51-40(54)37-20-30(23-52(37)41(32)55)60-39-21-35(36-24-61-44(50-36)46-26(3)4)47-34-19-29(59-5)16-17-31(34)39/h9,13,16-17,19,21,24-28,30,32-33,37H,6-8,10-12,14-15,18,20,22-23H2,1-5H3,(H,46,50)(H,51,54)(H,56,57)(H2,48,49,58)/b13-9-/t27?,28?,30-,32+,33-,37+,45-/m1/s1.

What are the key properties of (1S,4R,7Z,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2R)-3-methyl-1-(2-oxocyclopentyl)butan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,7Z,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2R)-3-methyl-1-(2-oxocyclopentyl)butan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 858.07 g/mol, XLogP of 6.47, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7Z,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2R)-3-methyl-1-(2-oxocyclopentyl)butan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 59005320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).