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

C47H59N7O8S2 — CID 87414334

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-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)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 87414334) has the molecular formula C47H59N7O8S2 and a molecular weight of 914.16 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-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-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 87414334
• Molecular Formula: C47H59N7O8S2
• Molecular Weight: 914.16 g/mol
• Exact Mass: 913.39
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: Cc1ccc(-c2csc(-c3cccc4c3nc(O[C@@H]3C[C@H]5C(=O)N[C@]6(C(=O)NS(=O)(=O)C7(C)CC7)C[C@H]6/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N5C3)n4C(C)C)n2)cc1
• InChI: InChI=1S/C47H59N7O8S2/c1-28(2)54-36-17-13-15-33(40-48-35(27-63-40)30-20-18-29(3)19-21-30)38(36)50-43(54)61-32-24-37-39(55)51-47(42(57)52-64(59,60)46(7)22-23-46)25-31(47)14-11-9-8-10-12-16-34(41(56)53(37)26-32)49-44(58)62-45(4,5)6/h11,13-15,17-21,27-28,31-32,34,37H,8-10,12,16,22-26H2,1-7H3,(H,49,58)(H,51,55)(H,52,57)/b14-11-/t31-,32-,34+,37+,47-/m1/s1
• InChIKey: RNTNLORRMRDPSN-VYVRMDPFSA-N
• XLogP: 7.35
• TPSA: 190.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.16
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
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)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-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-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 87414334) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-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-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-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-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is Cc1ccc(-c2csc(-c3cccc4c3nc(O[C@@H]3C[C@H]5C(=O)N[C@]6(C(=O)NS(=O)(=O)C7(C)CC7)C[C@H]6/C=C\CCCCC[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,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is RNTNLORRMRDPSN-VYVRMDPFSA-N. The full InChI is InChI=1S/C47H59N7O8S2/c1-28(2)54-36-17-13-15-33(40-48-35(27-63-40)30-20-18-29(3)19-21-30)38(36)50-43(54)61-32-24-37-39(55)51-47(42(57)52-64(59,60)46(7)22-23-46)25-31(47)14-11-9-8-10-12-16-34(41(56)53(37)26-32)49-44(58)62-45(4,5)6/h11,13-15,17-21,27-28,31-32,34,37H,8-10,12,16,22-26H2,1-7H3,(H,49,58)(H,51,55)(H,52,57)/b14-11-/t31-,32-,34+,37+,47-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-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)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 914.16 g/mol, XLogP of 7.35, 9 rotatable bonds, 3 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)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 87414334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).