tert-butyl 2-[(4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate

C40H53N5O9S — CID 159827144

About tert-butyl 2-[(4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate

tert-butyl 2-[(4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate (PubChem CID 159827144) has the molecular formula C40H53N5O9S and a molecular weight of 779.96 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate
• PubChem CID: 159827144
• Molecular Formula: C40H53N5O9S
• Molecular Weight: 779.96 g/mol
• Exact Mass: 779.36
• IUPAC Name: tert-butyl 2-[(4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate
• SMILES: COc1ccc2nc(C)c3c(c2n1)CC[C@]1(CC2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1)O3
• InChI: InChI=1S/C40H53N5O9S/c1-24-33-27(32-28(41-24)14-15-30(42-32)52-6)16-17-39(54-33)22-29-34(47)43-40(36(49)44-55(50,51)38(5)18-19-38)21-26(40)13-11-9-7-8-10-12-25(35(48)45(29)23-39)20-31(46)53-37(2,3)4/h11,13-15,25-26,29H,7-10,12,16-23H2,1-6H3,(H,43,47)(H,44,49)/b13-11-/t25-,26-,29?,39-,40-/m1/s1
• InChIKey: IVBNVYFFXDLKPN-XGGMJILKSA-N
• XLogP: 4.35
• TPSA: 183.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.96
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
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 tert-butyl 2-[(4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate?

The IUPAC name of tert-butyl 2-[(4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate (CID 159827144) is tert-butyl 2-[(4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate?

The canonical SMILES for tert-butyl 2-[(4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate is COc1ccc2nc(C)c3c(c2n1)CC[C@]1(CC2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1)O3.

What is the InChIKey of tert-butyl 2-[(4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate?

The InChIKey is IVBNVYFFXDLKPN-XGGMJILKSA-N. The full InChI is InChI=1S/C40H53N5O9S/c1-24-33-27(32-28(41-24)14-15-30(42-32)52-6)16-17-39(54-33)22-29-34(47)43-40(36(49)44-55(50,51)38(5)18-19-38)21-26(40)13-11-9-7-8-10-12-25(35(48)45(29)23-39)20-31(46)53-37(2,3)4/h11,13-15,25-26,29H,7-10,12,16-23H2,1-6H3,(H,43,47)(H,44,49)/b13-11-/t25-,26-,29?,39-,40-/m1/s1.

What are the key properties of tert-butyl 2-[(4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate?

tert-butyl 2-[(4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate has a molecular weight of 779.96 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4R,6S,7Z,14R,18R)-2'-methoxy-6'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]acetate is sourced from PubChem (CID 159827144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).