benzyl N-[1-[5-amino-4-[[5-amino-6-[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]pyrrolidin-3-yl]carbamate

C41H42FN10O5S2+ — CID 123836396

About benzyl N-[1-[5-amino-4-[[5-amino-6-[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]pyrrolidin-3-yl]carbamate

benzyl N-[1-[5-amino-4-[[5-amino-6-[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 123836396) has the molecular formula C41H42FN10O5S2+ and a molecular weight of 837.98 g/mol. Its IUPAC name is benzyl N-[1-[5-amino-4-[[5-amino-6-[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[5-amino-4-[[5-amino-6-[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 123836396
• Molecular Formula: C41H42FN10O5S2+
• Molecular Weight: 837.98 g/mol
• Exact Mass: 837.28
• IUPAC Name: benzyl N-[1-[5-amino-4-[[5-amino-6-[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]pyrrolidin-3-yl]carbamate
• SMILES: Cc1nnc2sc(C(=O)N3CCC(NC(=O)OCc4ccccc4)C3)c(N)c2c1C[n+]1nc(C)c(C)c2c(N)c(C(=O)NC3CCN(C(=O)c4ccc(F)cc4)C3)sc21
• InChI: InChI=1S/C41H41FN10O5S2/c1-21-22(2)49-52(40-30(21)32(43)34(59-40)36(53)45-27-13-15-50(17-27)38(54)25-9-11-26(42)12-10-25)19-29-23(3)47-48-37-31(29)33(44)35(58-37)39(55)51-16-14-28(18-51)46-41(56)57-20-24-7-5-4-6-8-24/h4-12,27-28H,13-20H2,1-3H3,(H5-,43,44,45,46,53,55,56)/p+1
• InChIKey: RKJXXCWFZPXNOT-UHFFFAOYSA-O
• XLogP: 4.65
• TPSA: 202.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.98
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[5-amino-4-[[5-amino-6-[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of benzyl N-[1-[5-amino-4-[[5-amino-6-[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]pyrrolidin-3-yl]carbamate (CID 123836396) is benzyl N-[1-[5-amino-4-[[5-amino-6-[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[5-amino-4-[[5-amino-6-[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for benzyl N-[1-[5-amino-4-[[5-amino-6-[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]pyrrolidin-3-yl]carbamate is Cc1nnc2sc(C(=O)N3CCC(NC(=O)OCc4ccccc4)C3)c(N)c2c1C[n+]1nc(C)c(C)c2c(N)c(C(=O)NC3CCN(C(=O)c4ccc(F)cc4)C3)sc21.

What is the InChIKey of benzyl N-[1-[5-amino-4-[[5-amino-6-[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]pyrrolidin-3-yl]carbamate?

The InChIKey is RKJXXCWFZPXNOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H41FN10O5S2/c1-21-22(2)49-52(40-30(21)32(43)34(59-40)36(53)45-27-13-15-50(17-27)38(54)25-9-11-26(42)12-10-25)19-29-23(3)47-48-37-31(29)33(44)35(58-37)39(55)51-16-14-28(18-51)46-41(56)57-20-24-7-5-4-6-8-24/h4-12,27-28H,13-20H2,1-3H3,(H5-,43,44,45,46,53,55,56)/p+1.

What are the key properties of benzyl N-[1-[5-amino-4-[[5-amino-6-[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]pyrrolidin-3-yl]carbamate?

benzyl N-[1-[5-amino-4-[[5-amino-6-[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 837.98 g/mol, XLogP of 4.65, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[5-amino-4-[[5-amino-6-[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 123836396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).