5-amino-1-[[5-amino-6-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-N-[1-[2-[3-[4-[3-[[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]sulfamoyl]propyl]phenyl]phenyl]acetyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carboxamide

C60H68N15O7S4+ — CID 123375480

About 5-amino-1-[[5-amino-6-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-N-[1-[2-[3-[4-[3-[[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]sulfamoyl]propyl]phenyl]phenyl]acetyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carboxamide

5-amino-1-[[5-amino-6-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-N-[1-[2-[3-[4-[3-[[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]sulfamoyl]propyl]phenyl]phenyl]acetyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carboxamide (PubChem CID 123375480) has the molecular formula C60H68N15O7S4+ and a molecular weight of 1239.57 g/mol. Its IUPAC name is 5-amino-1-[[5-amino-6-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-N-[1-[2-[3-[4-[3-[[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]sulfamoyl]propyl]phenyl]phenyl]acetyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-[[5-amino-6-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-N-[1-[2-[3-[4-[3-[[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]sulfamoyl]propyl]phenyl]phenyl]acetyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carboxamide
• PubChem CID: 123375480
• Molecular Formula: C60H68N15O7S4+
• Molecular Weight: 1239.57 g/mol
• Exact Mass: 1238.43
• IUPAC Name: 5-amino-1-[[5-amino-6-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-N-[1-[2-[3-[4-[3-[[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]sulfamoyl]propyl]phenyl]phenyl]acetyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carboxamide
• SMILES: Cc1nnc2sc(C(=O)N3CCC(NS(=O)(=O)CCCc4ccc(-c5cccc(CC(=O)N6CCC(NC(=O)c7sc8c(c(C)c(C)n[n+]8Cc8c(C)nnc9sc(C(=O)N%10CCC(NC(=O)C%11CC%11)C%10)c(N)c89)c7N)C6)c5)cc4)C3)c(N)c2c1C
• InChI: InChI=1S/C60H67N15O7S4/c1-30-32(3)66-68-56-45(30)48(61)52(83-56)58(79)74-22-19-42(28-74)71-86(81,82)23-7-9-35-11-13-37(14-12-35)39-10-6-8-36(24-39)25-44(76)72-20-17-40(26-72)65-55(78)51-49(62)46-31(2)33(4)70-75(60(46)85-51)29-43-34(5)67-69-57-47(43)50(63)53(84-57)59(80)73-21-18-41(27-73)64-54(77)38-15-16-38/h6,8,10-14,24,38,40-42,71H,7,9,15-23,25-29H2,1-5H3,(H7-,61,62,63,64,65,77,78,79,80)/p+1
• InChIKey: INNDHFAAOXXIKG-UHFFFAOYSA-O
• XLogP: 5.68
• TPSA: 311.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1239.57
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[[5-amino-6-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-N-[1-[2-[3-[4-[3-[[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]sulfamoyl]propyl]phenyl]phenyl]acetyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carboxamide?

The IUPAC name of 5-amino-1-[[5-amino-6-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-N-[1-[2-[3-[4-[3-[[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]sulfamoyl]propyl]phenyl]phenyl]acetyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carboxamide (CID 123375480) is 5-amino-1-[[5-amino-6-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-N-[1-[2-[3-[4-[3-[[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]sulfamoyl]propyl]phenyl]phenyl]acetyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carboxamide.

What is the SMILES notation for 5-amino-1-[[5-amino-6-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-N-[1-[2-[3-[4-[3-[[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]sulfamoyl]propyl]phenyl]phenyl]acetyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carboxamide?

The canonical SMILES for 5-amino-1-[[5-amino-6-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-N-[1-[2-[3-[4-[3-[[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]sulfamoyl]propyl]phenyl]phenyl]acetyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carboxamide is Cc1nnc2sc(C(=O)N3CCC(NS(=O)(=O)CCCc4ccc(-c5cccc(CC(=O)N6CCC(NC(=O)c7sc8c(c(C)c(C)n[n+]8Cc8c(C)nnc9sc(C(=O)N%10CCC(NC(=O)C%11CC%11)C%10)c(N)c89)c7N)C6)c5)cc4)C3)c(N)c2c1C.

What is the InChIKey of 5-amino-1-[[5-amino-6-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-N-[1-[2-[3-[4-[3-[[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]sulfamoyl]propyl]phenyl]phenyl]acetyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carboxamide?

The InChIKey is INNDHFAAOXXIKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C60H67N15O7S4/c1-30-32(3)66-68-56-45(30)48(61)52(83-56)58(79)74-22-19-42(28-74)71-86(81,82)23-7-9-35-11-13-37(14-12-35)39-10-6-8-36(24-39)25-44(76)72-20-17-40(26-72)65-55(78)51-49(62)46-31(2)33(4)70-75(60(46)85-51)29-43-34(5)67-69-57-47(43)50(63)53(84-57)59(80)73-21-18-41(27-73)64-54(77)38-15-16-38/h6,8,10-14,24,38,40-42,71H,7,9,15-23,25-29H2,1-5H3,(H7-,61,62,63,64,65,77,78,79,80)/p+1.

What are the key properties of 5-amino-1-[[5-amino-6-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-N-[1-[2-[3-[4-[3-[[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]sulfamoyl]propyl]phenyl]phenyl]acetyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carboxamide?

5-amino-1-[[5-amino-6-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-N-[1-[2-[3-[4-[3-[[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]sulfamoyl]propyl]phenyl]phenyl]acetyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carboxamide has a molecular weight of 1239.57 g/mol, XLogP of 5.68, 17 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[[5-amino-6-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-N-[1-[2-[3-[4-[3-[[1-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)pyrrolidin-3-yl]sulfamoyl]propyl]phenyl]phenyl]acetyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-6-carboxamide is sourced from PubChem (CID 123375480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).