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

C34H44FN5O8S — CID 25009587

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

cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(E)-(3-fluorophenyl)methylideneamino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 25009587) has the molecular formula C34H44FN5O8S and a molecular weight of 701.82 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(E)-(3-fluorophenyl)methylideneamino]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,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(E)-(3-fluorophenyl)methylideneamino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 25009587
• Molecular Formula: C34H44FN5O8S
• Molecular Weight: 701.82 g/mol
• Exact Mass: 701.29
• IUPAC Name: cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(E)-(3-fluorophenyl)methylideneamino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](O/N=C/c3cccc(F)c3)CN2C1=O)OC1CCCC1
• InChI: InChI=1S/C34H44FN5O8S/c35-24-11-8-9-22(17-24)20-36-48-26-18-29-30(41)38-34(32(43)39-49(45,46)27-15-16-27)19-23(34)10-4-2-1-3-5-14-28(31(42)40(29)21-26)37-33(44)47-25-12-6-7-13-25/h4,8-11,17,20,23,25-29H,1-3,5-7,12-16,18-19,21H2,(H,37,44)(H,38,41)(H,39,43)/b10-4-,36-20+/t23-,26-,28+,29+,34+/m1/s1
• InChIKey: PAPQEIPIUPXWSI-OLLFQWTISA-N
• XLogP: 3.19
• TPSA: 172.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.82
LogP ≤ 5	3.19
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 cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(E)-(3-fluorophenyl)methylideneamino]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,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(E)-(3-fluorophenyl)methylideneamino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 25009587) is cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(E)-(3-fluorophenyl)methylideneamino]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,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(E)-(3-fluorophenyl)methylideneamino]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,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(E)-(3-fluorophenyl)methylideneamino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](O/N=C/c3cccc(F)c3)CN2C1=O)OC1CCCC1.

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

The InChIKey is PAPQEIPIUPXWSI-OLLFQWTISA-N. The full InChI is InChI=1S/C34H44FN5O8S/c35-24-11-8-9-22(17-24)20-36-48-26-18-29-30(41)38-34(32(43)39-49(45,46)27-15-16-27)19-23(34)10-4-2-1-3-5-14-28(31(42)40(29)21-26)37-33(44)47-25-12-6-7-13-25/h4,8-11,17,20,23,25-29H,1-3,5-7,12-16,18-19,21H2,(H,37,44)(H,38,41)(H,39,43)/b10-4-,36-20+/t23-,26-,28+,29+,34+/m1/s1.

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

cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(E)-(3-fluorophenyl)methylideneamino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 701.82 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(E)-(3-fluorophenyl)methylideneamino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 25009587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).