cyclobutyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C36H49N5O8S — CID 25009773

About cyclobutyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclobutyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 25009773) has the molecular formula C36H49N5O8S and a molecular weight of 711.88 g/mol. Its IUPAC name is cyclobutyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclobutyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 25009773
• Molecular Formula: C36H49N5O8S
• Molecular Weight: 711.88 g/mol
• Exact Mass: 711.33
• IUPAC Name: cyclobutyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CCC/C(=N\O[C@@H]1C[C@H]2C(=O)N[C@@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC3CCC3)C(=O)N2C1)c1ccccc1
• InChI: InChI=1S/C36H49N5O8S/c1-2-12-29(24-13-7-6-8-14-24)39-49-27-21-31-32(42)38-36(34(44)40-50(46,47)28-19-20-28)22-25(36)15-9-4-3-5-10-18-30(33(43)41(31)23-27)37-35(45)48-26-16-11-17-26/h6-9,13-15,25-28,30-31H,2-5,10-12,16-23H2,1H3,(H,37,45)(H,38,42)(H,40,44)/b15-9-,39-29+/t25-,27-,30+,31+,36+/m1/s1
• InChIKey: WBXSEBBDRCSMOM-VEFJALIXSA-N
• XLogP: 3.83
• TPSA: 172.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.88
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclobutyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of cyclobutyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 25009773) is cyclobutyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for cyclobutyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for cyclobutyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCC/C(=N\O[C@@H]1C[C@H]2C(=O)N[C@@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC3CCC3)C(=O)N2C1)c1ccccc1.

What is the InChIKey of cyclobutyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is WBXSEBBDRCSMOM-VEFJALIXSA-N. The full InChI is InChI=1S/C36H49N5O8S/c1-2-12-29(24-13-7-6-8-14-24)39-49-27-21-31-32(42)38-36(34(44)40-50(46,47)28-19-20-28)22-25(36)15-9-4-3-5-10-18-30(33(43)41(31)23-27)37-35(45)48-26-16-11-17-26/h6-9,13-15,25-28,30-31H,2-5,10-12,16-23H2,1H3,(H,37,45)(H,38,42)(H,40,44)/b15-9-,39-29+/t25-,27-,30+,31+,36+/m1/s1.

What are the key properties of cyclobutyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclobutyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 711.88 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 25009773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).