(1S,4R,14S,18R)-14-[[(1S)-1-cyclobutyl-2-(1,3-dioxo-1,2-benzothiazol-2-yl)ethyl]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

C48H56N8O9S2 — CID 91225466

About (1S,4R,14S,18R)-14-[[(1S)-1-cyclobutyl-2-(1,3-dioxo-1,2-benzothiazol-2-yl)ethyl]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,14S,18R)-14-[[(1S)-1-cyclobutyl-2-(1,3-dioxo-1,2-benzothiazol-2-yl)ethyl]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 91225466) has the molecular formula C48H56N8O9S2 and a molecular weight of 953.16 g/mol. Its IUPAC name is (1S,4R,14S,18R)-14-[[(1S)-1-cyclobutyl-2-(1,3-dioxo-1,2-benzothiazol-2-yl)ethyl]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,14S,18R)-14-[[(1S)-1-cyclobutyl-2-(1,3-dioxo-1,2-benzothiazol-2-yl)ethyl]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: 91225466
• Molecular Formula: C48H56N8O9S2
• Molecular Weight: 953.16 g/mol
• Exact Mass: 952.36
• IUPAC Name: (1S,4R,14S,18R)-14-[[(1S)-1-cyclobutyl-2-(1,3-dioxo-1,2-benzothiazol-2-yl)ethyl]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)CC5C=CCCCCC[C@H](NC(=O)N[C@H](CN5C(=O)c6ccccc6S5=O)C5CCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C48H56N8O9S2/c1-27(2)49-47-53-38(26-66-47)36-22-40(32-19-18-30(64-3)20-35(32)50-36)65-31-21-39-42(57)54-48(45(60)61)23-29(48)14-7-5-4-6-8-16-34(44(59)55(39)24-31)51-46(62)52-37(28-12-11-13-28)25-56-43(58)33-15-9-10-17-41(33)67(56)63/h7,9-10,14-15,17-20,22,26-29,31,34,37,39H,4-6,8,11-13,16,21,23-25H2,1-3H3,(H,49,53)(H,54,57)(H,60,61)(H2,51,52,62)/t29?,31-,34+,37-,39+,48-,67?/m1/s1
• InChIKey: IOMRFUFZUALVQU-DJDZCAQPSA-N
• XLogP: 6.03
• TPSA: 221.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.16
LogP ≤ 5	6.03
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,14S,18R)-14-[[(1S)-1-cyclobutyl-2-(1,3-dioxo-1,2-benzothiazol-2-yl)ethyl]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,14S,18R)-14-[[(1S)-1-cyclobutyl-2-(1,3-dioxo-1,2-benzothiazol-2-yl)ethyl]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 91225466) is (1S,4R,14S,18R)-14-[[(1S)-1-cyclobutyl-2-(1,3-dioxo-1,2-benzothiazol-2-yl)ethyl]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,14S,18R)-14-[[(1S)-1-cyclobutyl-2-(1,3-dioxo-1,2-benzothiazol-2-yl)ethyl]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,14S,18R)-14-[[(1S)-1-cyclobutyl-2-(1,3-dioxo-1,2-benzothiazol-2-yl)ethyl]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)CC5C=CCCCCC[C@H](NC(=O)N[C@H](CN5C(=O)c6ccccc6S5=O)C5CCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (1S,4R,14S,18R)-14-[[(1S)-1-cyclobutyl-2-(1,3-dioxo-1,2-benzothiazol-2-yl)ethyl]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 IOMRFUFZUALVQU-DJDZCAQPSA-N. The full InChI is InChI=1S/C48H56N8O9S2/c1-27(2)49-47-53-38(26-66-47)36-22-40(32-19-18-30(64-3)20-35(32)50-36)65-31-21-39-42(57)54-48(45(60)61)23-29(48)14-7-5-4-6-8-16-34(44(59)55(39)24-31)51-46(62)52-37(28-12-11-13-28)25-56-43(58)33-15-9-10-17-41(33)67(56)63/h7,9-10,14-15,17-20,22,26-29,31,34,37,39H,4-6,8,11-13,16,21,23-25H2,1-3H3,(H,49,53)(H,54,57)(H,60,61)(H2,51,52,62)/t29?,31-,34+,37-,39+,48-,67?/m1/s1.

What are the key properties of (1S,4R,14S,18R)-14-[[(1S)-1-cyclobutyl-2-(1,3-dioxo-1,2-benzothiazol-2-yl)ethyl]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,14S,18R)-14-[[(1S)-1-cyclobutyl-2-(1,3-dioxo-1,2-benzothiazol-2-yl)ethyl]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 953.16 g/mol, XLogP of 6.03, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,14S,18R)-14-[[(1S)-1-cyclobutyl-2-(1,3-dioxo-1,2-benzothiazol-2-yl)ethyl]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 91225466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).