tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-(4-bromo-1-propan-2-ylbenzimidazol-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C38H51BrN4O8S — CID 58213127

About tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-(4-bromo-1-propan-2-ylbenzimidazol-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-(4-bromo-1-propan-2-ylbenzimidazol-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 58213127) has the molecular formula C38H51BrN4O8S and a molecular weight of 803.82 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-(4-bromo-1-propan-2-ylbenzimidazol-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-(4-bromo-1-propan-2-ylbenzimidazol-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 58213127
• Molecular Formula: C38H51BrN4O8S
• Molecular Weight: 803.82 g/mol
• Exact Mass: 802.26
• IUPAC Name: tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-(4-bromo-1-propan-2-ylbenzimidazol-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: CC(C)n1c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)nc2c(Br)cccc21
• InChI: InChI=1S/C38H51BrN4O8S/c1-23(2)43-29-15-11-14-28(39)33(29)40-36(43)50-26-19-30-31(44)21-38(35(47)41-52(48,49)27-16-17-27)20-25(38)13-10-8-6-7-9-12-24(34(46)42(30)22-26)18-32(45)51-37(3,4)5/h10-11,13-15,23-27,30H,6-9,12,16-22H2,1-5H3,(H,41,47)/b13-10-/t24-,25+,26-,30+,38-/m1/s1
• InChIKey: LFSABXFNEQAIFV-NLJGFCNBSA-N
• XLogP: 6.17
• TPSA: 153.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.82
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
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 2-[(1S,4R,6R,7Z,14R,18R)-18-(4-bromo-1-propan-2-ylbenzimidazol-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-(4-bromo-1-propan-2-ylbenzimidazol-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 58213127) is tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-(4-bromo-1-propan-2-ylbenzimidazol-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-(4-bromo-1-propan-2-ylbenzimidazol-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-(4-bromo-1-propan-2-ylbenzimidazol-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CC(C)n1c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)nc2c(Br)cccc21.

What is the InChIKey of tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-(4-bromo-1-propan-2-ylbenzimidazol-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is LFSABXFNEQAIFV-NLJGFCNBSA-N. The full InChI is InChI=1S/C38H51BrN4O8S/c1-23(2)43-29-15-11-14-28(39)33(29)40-36(43)50-26-19-30-31(44)21-38(35(47)41-52(48,49)27-16-17-27)20-25(38)13-10-8-6-7-9-12-24(34(46)42(30)22-26)18-32(45)51-37(3,4)5/h10-11,13-15,23-27,30H,6-9,12,16-22H2,1-5H3,(H,41,47)/b13-10-/t24-,25+,26-,30+,38-/m1/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-(4-bromo-1-propan-2-ylbenzimidazol-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-(4-bromo-1-propan-2-ylbenzimidazol-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 803.82 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-(4-bromo-1-propan-2-ylbenzimidazol-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 58213127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).