tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C43H54N6O9S2 — CID 70228224

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 70228224) has the molecular formula C43H54N6O9S2 and a molecular weight of 863.07 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 70228224
• Molecular Formula: C43H54N6O9S2
• Molecular Weight: 863.07 g/mol
• Exact Mass: 862.34
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3nc(C4CC4)cs3)nc2c1C
• InChI: InChI=1S/C43H54N6O9S2/c1-24-34(56-5)18-17-29-35(20-31(44-36(24)29)38-45-32(23-59-38)25-13-14-25)57-27-19-33-37(50)47-43(40(52)48-60(54,55)28-15-16-28)21-26(43)11-9-7-6-8-10-12-30(39(51)49(33)22-27)46-41(53)58-42(2,3)4/h9,11,17-18,20,23,25-28,30,33H,6-8,10,12-16,19,21-22H2,1-5H3,(H,46,53)(H,47,50)(H,48,52)/b11-9-/t26-,27-,30+,33+,43-/m1/s1
• InChIKey: WYJQFYHOYREGLG-LQNDJRDNSA-N
• XLogP: 5.80
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.07
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
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 tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 70228224) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3nc(C4CC4)cs3)nc2c1C.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is WYJQFYHOYREGLG-LQNDJRDNSA-N. The full InChI is InChI=1S/C43H54N6O9S2/c1-24-34(56-5)18-17-29-35(20-31(44-36(24)29)38-45-32(23-59-38)25-13-14-25)57-27-19-33-37(50)47-43(40(52)48-60(54,55)28-15-16-28)21-26(43)11-9-7-6-8-10-12-30(39(51)49(33)22-27)46-41(53)58-42(2,3)4/h9,11,17-18,20,23,25-28,30,33H,6-8,10,12-16,19,21-22H2,1-5H3,(H,46,53)(H,47,50)(H,48,52)/b11-9-/t26-,27-,30+,33+,43-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 863.07 g/mol, XLogP of 5.80, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 70228224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).