tert-butyl N-[(1S,4R,6S,14S,18R)-18-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-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

C47H59N7O9S2 — CID 123491162

About tert-butyl N-[(1S,4R,6S,14S,18R)-18-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-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,14S,18R)-18-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-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 123491162) has the molecular formula C47H59N7O9S2 and a molecular weight of 930.16 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,14S,18R)-18-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-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,14S,18R)-18-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-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: 123491162
• Molecular Formula: C47H59N7O9S2
• Molecular Weight: 930.16 g/mol
• Exact Mass: 929.38
• IUPAC Name: tert-butyl N-[(1S,4R,6S,14S,18R)-18-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-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: COc1ccc(-c2csc(-c3cccc4c3nc(O[C@@H]3C[C@H]5C(=O)N[C@]6(C(=O)NS(=O)(=O)C7(C)CC7)C[C@H]6C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N5C3)n4C(C)C)n2)cc1
• InChI: InChI=1S/C47H59N7O9S2/c1-28(2)54-36-17-13-15-33(40-48-35(27-64-40)29-18-20-31(61-7)21-19-29)38(36)50-43(54)62-32-24-37-39(55)51-47(42(57)52-65(59,60)46(6)22-23-46)25-30(47)14-11-9-8-10-12-16-34(41(56)53(37)26-32)49-44(58)63-45(3,4)5/h11,13-15,17-21,27-28,30,32,34,37H,8-10,12,16,22-26H2,1-7H3,(H,49,58)(H,51,55)(H,52,57)/t30-,32-,34+,37+,47-/m1/s1
• InChIKey: RGOCUDFTHNZKTI-XBFOMQAUSA-N
• XLogP: 7.05
• TPSA: 200.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.16
LogP ≤ 5	7.05
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,14S,18R)-18-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-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,14S,18R)-18-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-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 123491162) is tert-butyl N-[(1S,4R,6S,14S,18R)-18-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-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,14S,18R)-18-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-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,14S,18R)-18-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-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 COc1ccc(-c2csc(-c3cccc4c3nc(O[C@@H]3C[C@H]5C(=O)N[C@]6(C(=O)NS(=O)(=O)C7(C)CC7)C[C@H]6C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N5C3)n4C(C)C)n2)cc1.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,14S,18R)-18-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-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 RGOCUDFTHNZKTI-XBFOMQAUSA-N. The full InChI is InChI=1S/C47H59N7O9S2/c1-28(2)54-36-17-13-15-33(40-48-35(27-64-40)29-18-20-31(61-7)21-19-29)38(36)50-43(54)62-32-24-37-39(55)51-47(42(57)52-65(59,60)46(6)22-23-46)25-30(47)14-11-9-8-10-12-16-34(41(56)53(37)26-32)49-44(58)63-45(3,4)5/h11,13-15,17-21,27-28,30,32,34,37H,8-10,12,16,22-26H2,1-7H3,(H,49,58)(H,51,55)(H,52,57)/t30-,32-,34+,37+,47-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,14S,18R)-18-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-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,14S,18R)-18-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-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 930.16 g/mol, XLogP of 7.05, 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,14S,18R)-18-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-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 123491162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).