cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[4-(3-fluorophenyl)-5-methoxy-6-oxopyridazin-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C38H47FN6O9S — CID 24826653

About cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[4-(3-fluorophenyl)-5-methoxy-6-oxopyridazin-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[4-(3-fluorophenyl)-5-methoxy-6-oxopyridazin-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 24826653) has the molecular formula C38H47FN6O9S and a molecular weight of 782.89 g/mol. Its IUPAC name is cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[4-(3-fluorophenyl)-5-methoxy-6-oxopyridazin-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[4-(3-fluorophenyl)-5-methoxy-6-oxopyridazin-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 24826653
• Molecular Formula: C38H47FN6O9S
• Molecular Weight: 782.89 g/mol
• Exact Mass: 782.31
• IUPAC Name: cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[4-(3-fluorophenyl)-5-methoxy-6-oxopyridazin-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1c(-c2cccc(F)c2)cnn(C2C[C@H]3C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c1=O
• InChI: InChI=1S/C38H47FN6O9S/c1-53-32-29(23-10-9-12-25(39)18-23)21-40-45(35(32)48)26-19-31-33(46)42-38(36(49)43-55(51,52)28-16-17-28)20-24(38)11-5-3-2-4-6-15-30(34(47)44(31)22-26)41-37(50)54-27-13-7-8-14-27/h5,9-12,18,21,24,26-28,30-31H,2-4,6-8,13-17,19-20,22H2,1H3,(H,41,50)(H,42,46)(H,43,49)/b11-5-/t24-,26?,30+,31+,38?/m1/s1
• InChIKey: SBHREHGLKPJEFZ-POLDITPPSA-N
• XLogP: 3.24
• TPSA: 195.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.89
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[4-(3-fluorophenyl)-5-methoxy-6-oxopyridazin-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[4-(3-fluorophenyl)-5-methoxy-6-oxopyridazin-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 24826653) is cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[4-(3-fluorophenyl)-5-methoxy-6-oxopyridazin-1-yl]-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,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[4-(3-fluorophenyl)-5-methoxy-6-oxopyridazin-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[4-(3-fluorophenyl)-5-methoxy-6-oxopyridazin-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1c(-c2cccc(F)c2)cnn(C2C[C@H]3C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c1=O.

What is the InChIKey of cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[4-(3-fluorophenyl)-5-methoxy-6-oxopyridazin-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is SBHREHGLKPJEFZ-POLDITPPSA-N. The full InChI is InChI=1S/C38H47FN6O9S/c1-53-32-29(23-10-9-12-25(39)18-23)21-40-45(35(32)48)26-19-31-33(46)42-38(36(49)43-55(51,52)28-16-17-28)20-24(38)11-5-3-2-4-6-15-30(34(47)44(31)22-26)41-37(50)54-27-13-7-8-14-27/h5,9-12,18,21,24,26-28,30-31H,2-4,6-8,13-17,19-20,22H2,1H3,(H,41,50)(H,42,46)(H,43,49)/b11-5-/t24-,26?,30+,31+,38?/m1/s1.

What are the key properties of cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[4-(3-fluorophenyl)-5-methoxy-6-oxopyridazin-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[4-(3-fluorophenyl)-5-methoxy-6-oxopyridazin-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 782.89 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[4-(3-fluorophenyl)-5-methoxy-6-oxopyridazin-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 24826653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).