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

C40H50N6O8S — CID 123800022

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

tert-butyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-phenylbenzimidazol-5-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123800022) has the molecular formula C40H50N6O8S and a molecular weight of 774.94 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-phenylbenzimidazol-5-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-phenylbenzimidazol-5-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123800022
• Molecular Formula: C40H50N6O8S
• Molecular Weight: 774.94 g/mol
• Exact Mass: 774.34
• IUPAC Name: tert-butyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-phenylbenzimidazol-5-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3ccc4c(c3)ncn4-c3ccccc3)CN2C1=O
• InChI: InChI=1S/C40H50N6O8S/c1-38(2,3)54-37(50)42-30-16-12-7-5-6-9-13-26-23-40(26,36(49)44-55(51,52)39(4)19-20-39)43-34(47)33-22-29(24-45(33)35(30)48)53-28-17-18-32-31(21-28)41-25-46(32)27-14-10-8-11-15-27/h8-11,13-15,17-18,21,25-26,29-30,33H,5-7,12,16,19-20,22-24H2,1-4H3,(H,42,50)(H,43,47)(H,44,49)/t26-,29-,30+,33+,40-/m1/s1
• InChIKey: MONJDINHYXYAGT-HVKGTXDMSA-N
• XLogP: 4.66
• TPSA: 178.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.94
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-phenylbenzimidazol-5-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-phenylbenzimidazol-5-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123800022) is tert-butyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-phenylbenzimidazol-5-yl)oxy-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,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-phenylbenzimidazol-5-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-phenylbenzimidazol-5-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3ccc4c(c3)ncn4-c3ccccc3)CN2C1=O.

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

The InChIKey is MONJDINHYXYAGT-HVKGTXDMSA-N. The full InChI is InChI=1S/C40H50N6O8S/c1-38(2,3)54-37(50)42-30-16-12-7-5-6-9-13-26-23-40(26,36(49)44-55(51,52)39(4)19-20-39)43-34(47)33-22-29(24-45(33)35(30)48)53-28-17-18-32-31(21-28)41-25-46(32)27-14-10-8-11-15-27/h8-11,13-15,17-18,21,25-26,29-30,33H,5-7,12,16,19-20,22-24H2,1-4H3,(H,42,50)(H,43,47)(H,44,49)/t26-,29-,30+,33+,40-/m1/s1.

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

tert-butyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-phenylbenzimidazol-5-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 774.94 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-phenylbenzimidazol-5-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123800022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).