tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-[4-(3,4-dichlorophenyl)-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

C46H55Cl2N7O8S2 — CID 87415226

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-[4-(3,4-dichlorophenyl)-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,7Z,14S,18R)-18-[4-[4-(3,4-dichlorophenyl)-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 87415226) has the molecular formula C46H55Cl2N7O8S2 and a molecular weight of 969.03 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-[4-(3,4-dichlorophenyl)-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,7Z,14S,18R)-18-[4-[4-(3,4-dichlorophenyl)-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: 87415226
• Molecular Formula: C46H55Cl2N7O8S2
• Molecular Weight: 969.03 g/mol
• Exact Mass: 967.29
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-[4-(3,4-dichlorophenyl)-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: 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(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cccc21
• InChI: InChI=1S/C46H55Cl2N7O8S2/c1-26(2)55-35-16-12-14-30(39-49-34(25-64-39)27-17-18-31(47)32(48)21-27)37(35)51-42(55)62-29-22-36-38(56)52-46(41(58)53-65(60,61)45(6)19-20-45)23-28(46)13-10-8-7-9-11-15-33(40(57)54(36)24-29)50-43(59)63-44(3,4)5/h10,12-14,16-18,21,25-26,28-29,33,36H,7-9,11,15,19-20,22-24H2,1-6H3,(H,50,59)(H,52,56)(H,53,58)/b13-10-/t28-,29-,33+,36+,46-/m1/s1
• InChIKey: GJMLFMRBUMEYIA-UFRSPAFFSA-N
• XLogP: 8.35
• TPSA: 190.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.03
LogP ≤ 5	8.35
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)-18-[4-[4-(3,4-dichlorophenyl)-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,7Z,14S,18R)-18-[4-[4-(3,4-dichlorophenyl)-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 87415226) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-[4-(3,4-dichlorophenyl)-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,7Z,14S,18R)-18-[4-[4-(3,4-dichlorophenyl)-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,7Z,14S,18R)-18-[4-[4-(3,4-dichlorophenyl)-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 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(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cccc21.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-[4-(3,4-dichlorophenyl)-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 GJMLFMRBUMEYIA-UFRSPAFFSA-N. The full InChI is InChI=1S/C46H55Cl2N7O8S2/c1-26(2)55-35-16-12-14-30(39-49-34(25-64-39)27-17-18-31(47)32(48)21-27)37(35)51-42(55)62-29-22-36-38(56)52-46(41(58)53-65(60,61)45(6)19-20-45)23-28(46)13-10-8-7-9-11-15-33(40(57)54(36)24-29)50-43(59)63-44(3,4)5/h10,12-14,16-18,21,25-26,28-29,33,36H,7-9,11,15,19-20,22-24H2,1-6H3,(H,50,59)(H,52,56)(H,53,58)/b13-10-/t28-,29-,33+,36+,46-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-[4-(3,4-dichlorophenyl)-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,7Z,14S,18R)-18-[4-[4-(3,4-dichlorophenyl)-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 969.03 g/mol, XLogP of 8.35, 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)-18-[4-[4-(3,4-dichlorophenyl)-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 87415226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).