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

C39H46N8O9S — CID 24826886

About cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinoxalin-5-ylpyridazin-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-(5-methoxy-6-oxo-4-quinoxalin-5-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 24826886) has the molecular formula C39H46N8O9S and a molecular weight of 802.91 g/mol. Its IUPAC name is cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinoxalin-5-ylpyridazin-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-(5-methoxy-6-oxo-4-quinoxalin-5-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 24826886
• Molecular Formula: C39H46N8O9S
• Molecular Weight: 802.91 g/mol
• Exact Mass: 802.31
• IUPAC Name: cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinoxalin-5-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1c(-c2cccc3nccnc23)cnn(C2C[C@H]3C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4/C=C\CCCCCC(NC(=O)OC4CCC4)C(=O)N3C2)c1=O
• InChI: InChI=1S/C39H46N8O9S/c1-55-33-28(27-12-8-14-29-32(27)41-18-17-40-29)21-42-47(36(33)50)24-19-31-34(48)44-39(37(51)45-57(53,54)26-15-16-26)20-23(39)9-5-3-2-4-6-13-30(35(49)46(31)22-24)43-38(52)56-25-10-7-11-25/h5,8-9,12,14,17-18,21,23-26,30-31H,2-4,6-7,10-11,13,15-16,19-20,22H2,1H3,(H,43,52)(H,44,48)(H,45,51)/b9-5-/t23?,24?,30?,31-,39?/m0/s1
• InChIKey: UIYDPMKLCPVRBH-GHRZLPHESA-N
• XLogP: 2.65
• TPSA: 220.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.91
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-(5-methoxy-6-oxo-4-quinoxalin-5-ylpyridazin-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-(5-methoxy-6-oxo-4-quinoxalin-5-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 24826886) is cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinoxalin-5-ylpyridazin-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-(5-methoxy-6-oxo-4-quinoxalin-5-ylpyridazin-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-(5-methoxy-6-oxo-4-quinoxalin-5-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1c(-c2cccc3nccnc23)cnn(C2C[C@H]3C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4/C=C\CCCCCC(NC(=O)OC4CCC4)C(=O)N3C2)c1=O.

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

The InChIKey is UIYDPMKLCPVRBH-GHRZLPHESA-N. The full InChI is InChI=1S/C39H46N8O9S/c1-55-33-28(27-12-8-14-29-32(27)41-18-17-40-29)21-42-47(36(33)50)24-19-31-34(48)44-39(37(51)45-57(53,54)26-15-16-26)20-23(39)9-5-3-2-4-6-13-30(35(49)46(31)22-24)43-38(52)56-25-10-7-11-25/h5,8-9,12,14,17-18,21,23-26,30-31H,2-4,6-7,10-11,13,15-16,19-20,22H2,1H3,(H,43,52)(H,44,48)(H,45,51)/b9-5-/t23?,24?,30?,31-,39?/m0/s1.

What are the key properties of cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinoxalin-5-ylpyridazin-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-(5-methoxy-6-oxo-4-quinoxalin-5-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 802.91 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(5-methoxy-6-oxo-4-quinoxalin-5-ylpyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 24826886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).