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

C40H46N6O8S — CID 24826884

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

cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(4-naphthalen-1-yl-6-oxopyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 24826884) has the molecular formula C40H46N6O8S and a molecular weight of 770.91 g/mol. Its IUPAC name is cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(4-naphthalen-1-yl-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: cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(4-naphthalen-1-yl-6-oxopyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 24826884
• Molecular Formula: C40H46N6O8S
• Molecular Weight: 770.91 g/mol
• Exact Mass: 770.31
• IUPAC Name: cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(4-naphthalen-1-yl-6-oxopyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: O=C(NC1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2CC(n3ncc(-c4cccc5ccccc45)cc3=O)CN2C1=O)OC1CCC1
• InChI: InChI=1S/C40H46N6O8S/c47-35-20-26(32-16-8-11-25-10-6-7-15-31(25)32)23-41-46(35)28-21-34-36(48)43-40(38(50)44-55(52,53)30-18-19-30)22-27(40)12-4-2-1-3-5-17-33(37(49)45(34)24-28)42-39(51)54-29-13-9-14-29/h4,6-8,10-12,15-16,20,23,27-30,33-34H,1-3,5,9,13-14,17-19,21-22,24H2,(H,42,51)(H,43,48)(H,44,50)/b12-4-/t27?,28?,33?,34-,40?/m0/s1
• InChIKey: UNJFSDYLGAOLSX-KOVZBOGESA-N
• XLogP: 3.86
• TPSA: 185.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	770.91
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
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 cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(4-naphthalen-1-yl-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 cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(4-naphthalen-1-yl-6-oxopyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 24826884) is cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(4-naphthalen-1-yl-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 cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(4-naphthalen-1-yl-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 cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(4-naphthalen-1-yl-6-oxopyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is O=C(NC1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2CC(n3ncc(-c4cccc5ccccc45)cc3=O)CN2C1=O)OC1CCC1.

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

The InChIKey is UNJFSDYLGAOLSX-KOVZBOGESA-N. The full InChI is InChI=1S/C40H46N6O8S/c47-35-20-26(32-16-8-11-25-10-6-7-15-31(25)32)23-41-46(35)28-21-34-36(48)43-40(38(50)44-55(52,53)30-18-19-30)22-27(40)12-4-2-1-3-5-17-33(37(49)45(34)24-28)42-39(51)54-29-13-9-14-29/h4,6-8,10-12,15-16,20,23,27-30,33-34H,1-3,5,9,13-14,17-19,21-22,24H2,(H,42,51)(H,43,48)(H,44,50)/b12-4-/t27?,28?,33?,34-,40?/m0/s1.

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

cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(4-naphthalen-1-yl-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 770.91 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(4-naphthalen-1-yl-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 24826884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).