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

C36H49N5O9S — CID 25009415

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

cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(Z)-(2-methoxy-1-phenylethylidene)amino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 25009415) has the molecular formula C36H49N5O9S and a molecular weight of 727.88 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(Z)-(2-methoxy-1-phenylethylidene)amino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(Z)-(2-methoxy-1-phenylethylidene)amino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 25009415
• Molecular Formula: C36H49N5O9S
• Molecular Weight: 727.88 g/mol
• Exact Mass: 727.33
• IUPAC Name: cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(Z)-(2-methoxy-1-phenylethylidene)amino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COC/C(=N\O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)CC3/C=C\CCCCC[C@H](NC(=O)OC3CCCC3)C(=O)N2C1)c1ccccc1
• InChI: InChI=1S/C36H49N5O9S/c1-48-23-30(24-12-6-5-7-13-24)39-50-27-20-31-32(42)38-36(34(44)40-51(46,47)28-18-19-28)21-25(36)14-8-3-2-4-9-17-29(33(43)41(31)22-27)37-35(45)49-26-15-10-11-16-26/h5-8,12-14,25-29,31H,2-4,9-11,15-23H2,1H3,(H,37,45)(H,38,42)(H,40,44)/b14-8-,39-30+/t25?,27-,29+,31+,36-/m1/s1
• InChIKey: QVRAFRMSMXKFCN-ZLXVKXNSSA-N
• XLogP: 3.06
• TPSA: 181.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.88
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(Z)-(2-methoxy-1-phenylethylidene)amino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(Z)-(2-methoxy-1-phenylethylidene)amino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 25009415) is cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(Z)-(2-methoxy-1-phenylethylidene)amino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

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

The canonical SMILES for cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(Z)-(2-methoxy-1-phenylethylidene)amino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COC/C(=N\O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)CC3/C=C\CCCCC[C@H](NC(=O)OC3CCCC3)C(=O)N2C1)c1ccccc1.

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

The InChIKey is QVRAFRMSMXKFCN-ZLXVKXNSSA-N. The full InChI is InChI=1S/C36H49N5O9S/c1-48-23-30(24-12-6-5-7-13-24)39-50-27-20-31-32(42)38-36(34(44)40-51(46,47)28-18-19-28)21-25(36)14-8-3-2-4-9-17-29(33(43)41(31)22-27)37-35(45)49-26-15-10-11-16-26/h5-8,12-14,25-29,31H,2-4,9-11,15-23H2,1H3,(H,37,45)(H,38,42)(H,40,44)/b14-8-,39-30+/t25?,27-,29+,31+,36-/m1/s1.

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

cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(Z)-(2-methoxy-1-phenylethylidene)amino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 727.88 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(Z)-(2-methoxy-1-phenylethylidene)amino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 25009415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).