phenyl 3-[[5-amino-1-[[5-amino-3-methyl-6-[3-(pyridine-4-carbonylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carbonyl]amino]pyrrolidine-1-carboxylate

C39H40N11O5S2+ — CID 123619993

About phenyl 3-[[5-amino-1-[[5-amino-3-methyl-6-[3-(pyridine-4-carbonylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carbonyl]amino]pyrrolidine-1-carboxylate

phenyl 3-[[5-amino-1-[[5-amino-3-methyl-6-[3-(pyridine-4-carbonylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 123619993) has the molecular formula C39H40N11O5S2+ and a molecular weight of 806.96 g/mol. Its IUPAC name is phenyl 3-[[5-amino-1-[[5-amino-3-methyl-6-[3-(pyridine-4-carbonylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: phenyl 3-[[5-amino-1-[[5-amino-3-methyl-6-[3-(pyridine-4-carbonylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carbonyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 123619993
• Molecular Formula: C39H40N11O5S2+
• Molecular Weight: 806.96 g/mol
• Exact Mass: 806.26
• IUPAC Name: phenyl 3-[[5-amino-1-[[5-amino-3-methyl-6-[3-(pyridine-4-carbonylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carbonyl]amino]pyrrolidine-1-carboxylate
• SMILES: Cc1nnc2sc(C(=O)N3CCC(NC(=O)c4ccncc4)C3)c(N)c2c1C[n+]1nc(C)c(C)c2c(N)c(C(=O)NC3CCN(C(=O)Oc4ccccc4)C3)sc21
• InChI: InChI=1S/C39H39N11O5S2/c1-20-21(2)47-50(38-28(20)30(40)32(57-38)35(52)44-25-12-16-49(18-25)39(54)55-26-7-5-4-6-8-26)19-27-22(3)45-46-36-29(27)31(41)33(56-36)37(53)48-15-11-24(17-48)43-34(51)23-9-13-42-14-10-23/h4-10,13-14,24-25H,11-12,15-19H2,1-3H3,(H5-,40,41,43,44,51,52,53)/p+1
• InChIKey: GVGIMWAJJSFXKQ-UHFFFAOYSA-O
• XLogP: 3.77
• TPSA: 215.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.96
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[[5-amino-1-[[5-amino-3-methyl-6-[3-(pyridine-4-carbonylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carbonyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of phenyl 3-[[5-amino-1-[[5-amino-3-methyl-6-[3-(pyridine-4-carbonylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carbonyl]amino]pyrrolidine-1-carboxylate (CID 123619993) is phenyl 3-[[5-amino-1-[[5-amino-3-methyl-6-[3-(pyridine-4-carbonylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carbonyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for phenyl 3-[[5-amino-1-[[5-amino-3-methyl-6-[3-(pyridine-4-carbonylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carbonyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for phenyl 3-[[5-amino-1-[[5-amino-3-methyl-6-[3-(pyridine-4-carbonylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carbonyl]amino]pyrrolidine-1-carboxylate is Cc1nnc2sc(C(=O)N3CCC(NC(=O)c4ccncc4)C3)c(N)c2c1C[n+]1nc(C)c(C)c2c(N)c(C(=O)NC3CCN(C(=O)Oc4ccccc4)C3)sc21.

What is the InChIKey of phenyl 3-[[5-amino-1-[[5-amino-3-methyl-6-[3-(pyridine-4-carbonylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carbonyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is GVGIMWAJJSFXKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H39N11O5S2/c1-20-21(2)47-50(38-28(20)30(40)32(57-38)35(52)44-25-12-16-49(18-25)39(54)55-26-7-5-4-6-8-26)19-27-22(3)45-46-36-29(27)31(41)33(56-36)37(53)48-15-11-24(17-48)43-34(51)23-9-13-42-14-10-23/h4-10,13-14,24-25H,11-12,15-19H2,1-3H3,(H5-,40,41,43,44,51,52,53)/p+1.

What are the key properties of phenyl 3-[[5-amino-1-[[5-amino-3-methyl-6-[3-(pyridine-4-carbonylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carbonyl]amino]pyrrolidine-1-carboxylate?

phenyl 3-[[5-amino-1-[[5-amino-3-methyl-6-[3-(pyridine-4-carbonylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 806.96 g/mol, XLogP of 3.77, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 3-[[5-amino-1-[[5-amino-3-methyl-6-[3-(pyridine-4-carbonylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123619993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).