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

C44H59N7O10S2 — CID 88958226

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-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,14S,18R)-18-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 88958226) has the molecular formula C44H59N7O10S2 and a molecular weight of 910.13 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-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,14S,18R)-18-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 88958226
• Molecular Formula: C44H59N7O10S2
• Molecular Weight: 910.13 g/mol
• Exact Mass: 909.38
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)n1c(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)nc2c(NS(=O)(=O)Cc3ccccc3)cccc21
• InChI: InChI=1S/C44H59N7O10S2/c1-28(2)51-34-21-15-20-32(48-62(56,57)27-29-16-11-10-12-17-29)36(34)46-40(51)60-31-24-35-37(52)47-44(39(54)49-63(58,59)43(6)22-23-43)25-30(44)18-13-8-7-9-14-19-33(38(53)50(35)26-31)45-41(55)61-42(3,4)5/h10-13,15-18,20-21,28,30-31,33,35,48H,7-9,14,19,22-27H2,1-6H3,(H,45,55)(H,47,52)(H,49,54)/b18-13-/t30-,31-,33+,35+,44-/m1/s1
• InChIKey: WDNXCLRXGLQDBX-BDUVANBMSA-N
• XLogP: 5.19
• TPSA: 224.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.13
LogP ≤ 5	5.19
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 tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-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,14S,18R)-18-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 88958226) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-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,14S,18R)-18-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-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,14S,18R)-18-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)n1c(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)nc2c(NS(=O)(=O)Cc3ccccc3)cccc21.

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

The InChIKey is WDNXCLRXGLQDBX-BDUVANBMSA-N. The full InChI is InChI=1S/C44H59N7O10S2/c1-28(2)51-34-21-15-20-32(48-62(56,57)27-29-16-11-10-12-17-29)36(34)46-40(51)60-31-24-35-37(52)47-44(39(54)49-63(58,59)43(6)22-23-43)25-30(44)18-13-8-7-9-14-19-33(38(53)50(35)26-31)45-41(55)61-42(3,4)5/h10-13,15-18,20-21,28,30-31,33,35,48H,7-9,14,19,22-27H2,1-6H3,(H,45,55)(H,47,52)(H,49,54)/b18-13-/t30-,31-,33+,35+,44-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-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,14S,18R)-18-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-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 910.13 g/mol, XLogP of 5.19, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(benzylsulfonylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-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 88958226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).