tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H56N6O11S — CID 90399682

About tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 90399682) has the molecular formula C40H56N6O11S and a molecular weight of 828.99 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 90399682
• Molecular Formula: C40H56N6O11S
• Molecular Weight: 828.99 g/mol
• Exact Mass: 828.37
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(OC)c4c(OC)cccc4n3)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C40H56N6O11S/c1-23-12-9-10-13-25-20-40(25,35(49)45-58(51,52)39(5)16-17-39)44-32(47)28-19-26(56-36-41-27-14-11-15-29(54-7)30(27)33(43-36)55-8)21-46(28)34(48)31(24(18-23)22-53-6)42-37(50)57-38(2,3)4/h10-11,13-15,23-26,28,31H,9,12,16-22H2,1-8H3,(H,42,50)(H,44,47)(H,45,49)/b13-10-/t23-,24+,25-,26-,28+,31+,40-/m1/s1
• InChIKey: IYMZVIIXBOMVAO-DCLQQSLTSA-N
• XLogP: 3.40
• TPSA: 213.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.99
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 90399682) is tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(OC)c4c(OC)cccc4n3)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is IYMZVIIXBOMVAO-DCLQQSLTSA-N. The full InChI is InChI=1S/C40H56N6O11S/c1-23-12-9-10-13-25-20-40(25,35(49)45-58(51,52)39(5)16-17-39)44-32(47)28-19-26(56-36-41-27-14-11-15-29(54-7)30(27)33(43-36)55-8)21-46(28)34(48)31(24(18-23)22-53-6)42-37(50)57-38(2,3)4/h10-11,13-15,23-26,28,31H,9,12,16-22H2,1-8H3,(H,42,50)(H,44,47)(H,45,49)/b13-10-/t23-,24+,25-,26-,28+,31+,40-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 828.99 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 90399682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).