[(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]carbamic acid

C36H48N6O11S — CID 118600005

About [(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]carbamic acid

[(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]carbamic acid (PubChem CID 118600005) has the molecular formula C36H48N6O11S and a molecular weight of 772.88 g/mol. Its IUPAC name is [(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]carbamic acid.

Molecular Properties

• Compound Name: [(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]carbamic acid
• PubChem CID: 118600005
• Molecular Formula: C36H48N6O11S
• Molecular Weight: 772.88 g/mol
• Exact Mass: 772.31
• IUPAC Name: [(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]carbamic acid
• 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)O
• InChI: InChI=1S/C36H48N6O11S/c1-20-9-6-7-10-22-17-36(22,32(45)41-54(48,49)35(2)13-14-35)40-29(43)25-16-23(18-42(25)31(44)28(38-34(46)47)21(15-20)19-50-3)53-33-37-24-11-8-12-26(51-4)27(24)30(39-33)52-5/h7-8,10-12,20-23,25,28,38H,6,9,13-19H2,1-5H3,(H,40,43)(H,41,45)(H,46,47)/b10-7-/t20-,21+,22-,23-,25+,28+,36-/m1/s1
• InChIKey: YXGPITLMSOAAMT-ITEZKBRESA-N
• XLogP: 2.14
• TPSA: 224.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.88
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
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,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]carbamic acid?

The IUPAC name of [(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]carbamic acid (CID 118600005) is [(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]carbamic acid.

What is the SMILES notation for [(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]carbamic acid?

The canonical SMILES for [(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]carbamic acid 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)O.

What is the InChIKey of [(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]carbamic acid?

The InChIKey is YXGPITLMSOAAMT-ITEZKBRESA-N. The full InChI is InChI=1S/C36H48N6O11S/c1-20-9-6-7-10-22-17-36(22,32(45)41-54(48,49)35(2)13-14-35)40-29(43)25-16-23(18-42(25)31(44)28(38-34(46)47)21(15-20)19-50-3)53-33-37-24-11-8-12-26(51-4)27(24)30(39-33)52-5/h7-8,10-12,20-23,25,28,38H,6,9,13-19H2,1-5H3,(H,40,43)(H,41,45)(H,46,47)/b10-7-/t20-,21+,22-,23-,25+,28+,36-/m1/s1.

What are the key properties of [(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]carbamic acid?

[(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]carbamic acid has a molecular weight of 772.88 g/mol, XLogP of 2.14, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(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]carbamic acid is sourced from PubChem (CID 118600005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).