tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-(acetamidocarbamoyl)-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

C40H47N7O7 — CID 25132287

About tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-(acetamidocarbamoyl)-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-(acetamidocarbamoyl)-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 25132287) has the molecular formula C40H47N7O7 and a molecular weight of 737.86 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-(acetamidocarbamoyl)-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-(acetamidocarbamoyl)-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: 25132287
• Molecular Formula: C40H47N7O7
• Molecular Weight: 737.86 g/mol
• Exact Mass: 737.35
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-(acetamidocarbamoyl)-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(=O)NNC(=O)[C@@]12C[C@H]1/C=C\CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](n3ncc(-c4ccccc4)c(-c4ccccc4)c3=O)C[C@H]1C(=O)N2
• InChI: InChI=1S/C40H47N7O7/c1-25(48)44-45-37(52)40-22-28(40)19-13-5-6-14-20-31(42-38(53)54-39(2,3)4)35(50)46-24-29(21-32(46)34(49)43-40)47-36(51)33(27-17-11-8-12-18-27)30(23-41-47)26-15-9-7-10-16-26/h7-13,15-19,23,28-29,31-32H,5-6,14,20-22,24H2,1-4H3,(H,42,53)(H,43,49)(H,44,48)(H,45,52)/b19-13-/t28-,29-,31+,32+,40-/m1/s1
• InChIKey: SXPDIYFHWQQABB-PPQCYFPMSA-N
• XLogP: 3.79
• TPSA: 180.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.86
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(acetamidocarbamoyl)-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-(acetamidocarbamoyl)-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 25132287) is tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-(acetamidocarbamoyl)-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-(acetamidocarbamoyl)-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-(acetamidocarbamoyl)-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(=O)NNC(=O)[C@@]12C[C@H]1/C=C\CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](n3ncc(-c4ccccc4)c(-c4ccccc4)c3=O)C[C@H]1C(=O)N2.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-(acetamidocarbamoyl)-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 SXPDIYFHWQQABB-PPQCYFPMSA-N. The full InChI is InChI=1S/C40H47N7O7/c1-25(48)44-45-37(52)40-22-28(40)19-13-5-6-14-20-31(42-38(53)54-39(2,3)4)35(50)46-24-29(21-32(46)34(49)43-40)47-36(51)33(27-17-11-8-12-18-27)30(23-41-47)26-15-9-7-10-16-26/h7-13,15-19,23,28-29,31-32H,5-6,14,20-22,24H2,1-4H3,(H,42,53)(H,43,49)(H,44,48)(H,45,52)/b19-13-/t28-,29-,31+,32+,40-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-(acetamidocarbamoyl)-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-(acetamidocarbamoyl)-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 737.86 g/mol, XLogP of 3.79, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,13S,17R)-4-(acetamidocarbamoyl)-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 25132287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).