tert-butyl N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C42H58N6O9S — CID 123426404

About tert-butyl N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123426404) has the molecular formula C42H58N6O9S and a molecular weight of 823.03 g/mol. Its IUPAC name is tert-butyl N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-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-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123426404
• Molecular Formula: C42H58N6O9S
• Molecular Weight: 823.03 g/mol
• Exact Mass: 822.40
• IUPAC Name: tert-butyl N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CCC1CC(C)CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3nccc4c5c(ccc34)N(C)CCO5)CN2C(=O)C1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C42H58N6O9S/c1-8-26-21-25(2)11-9-10-12-27-23-42(27,38(51)46-58(53,54)41(6)16-17-41)45-35(49)32-22-28(24-48(32)37(50)33(26)44-39(52)57-40(3,4)5)56-36-30-13-14-31-34(29(30)15-18-43-36)55-20-19-47(31)7/h10,12-15,18,25-28,32-33H,8-9,11,16-17,19-24H2,1-7H3,(H,44,52)(H,45,49)(H,46,51)
• InChIKey: AMTIEMYZIQYCIY-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.03
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
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 N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-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-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123426404) is tert-butyl N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-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-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-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-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCC1CC(C)CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3nccc4c5c(ccc34)N(C)CCO5)CN2C(=O)C1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is AMTIEMYZIQYCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N6O9S/c1-8-26-21-25(2)11-9-10-12-27-23-42(27,38(51)46-58(53,54)41(6)16-17-41)45-35(49)32-22-28(24-48(32)37(50)33(26)44-39(52)57-40(3,4)5)56-36-30-13-14-31-34(29(30)15-18-43-36)55-20-19-47(31)7/h10,12-15,18,25-28,32-33H,8-9,11,16-17,19-24H2,1-7H3,(H,44,52)(H,45,49)(H,46,51).

What are the key properties of tert-butyl N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 823.03 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123426404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).