tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(furan-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate

C43H47N7O8 — CID 25132285

About tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(furan-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(furan-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate (PubChem CID 25132285) has the molecular formula C43H47N7O8 and a molecular weight of 789.89 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(furan-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(furan-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
• PubChem CID: 25132285
• Molecular Formula: C43H47N7O8
• Molecular Weight: 789.89 g/mol
• Exact Mass: 789.35
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(furan-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NNC(=O)c2ccco2)NC(=O)[C@@H]2C[C@@H](n3ncc(-c4ccccc4)c(-c4ccccc4)c3=O)CN2C1=O
• InChI: InChI=1S/C43H47N7O8/c1-42(2,3)58-41(56)45-32-20-13-5-4-12-19-29-24-43(29,40(55)48-47-37(52)34-21-14-22-57-34)46-36(51)33-23-30(26-49(33)38(32)53)50-39(54)35(28-17-10-7-11-18-28)31(25-44-50)27-15-8-6-9-16-27/h6-12,14-19,21-22,25,29-30,32-33H,4-5,13,20,23-24,26H2,1-3H3,(H,45,56)(H,46,51)(H,47,52)(H,48,55)/b19-12-/t29-,30-,32+,33+,43-/m1/s1
• InChIKey: XJXHIABGLRVZRP-SBGDDNCFSA-N
• XLogP: 4.67
• TPSA: 193.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	789.89
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(furan-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(furan-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate (CID 25132285) is tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(furan-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(furan-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(furan-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NNC(=O)c2ccco2)NC(=O)[C@@H]2C[C@@H](n3ncc(-c4ccccc4)c(-c4ccccc4)c3=O)CN2C1=O.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(furan-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate?

The InChIKey is XJXHIABGLRVZRP-SBGDDNCFSA-N. The full InChI is InChI=1S/C43H47N7O8/c1-42(2,3)58-41(56)45-32-20-13-5-4-12-19-29-24-43(29,40(55)48-47-37(52)34-21-14-22-57-34)46-36(51)33-23-30(26-49(33)38(32)53)50-39(54)35(28-17-10-7-11-18-28)31(25-44-50)27-15-8-6-9-16-27/h6-12,14-19,21-22,25,29-30,32-33H,4-5,13,20,23-24,26H2,1-3H3,(H,45,56)(H,46,51)(H,47,52)(H,48,55)/b19-12-/t29-,30-,32+,33+,43-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(furan-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(furan-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate has a molecular weight of 789.89 g/mol, XLogP of 4.67, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(furan-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(6-oxo-4,5-diphenylpyridazin-1-yl)-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate is sourced from PubChem (CID 25132285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).