5-amino-1-[[5-amino-1-[[5-amino-3-methyl-6-[3-(3-phenylpropanoylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-6-(1-bicyclo[2.1.1]hexanylcarbamoyl)-3-methylthieno[2,3-c]pyridazin-1-ium-4-yl]methyl]-3,4-dimethyl-N-[1-(2-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide

C60H66N14O5S3+2 — CID 123758361

About 5-amino-1-[[5-amino-1-[[5-amino-3-methyl-6-[3-(3-phenylpropanoylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-6-(1-bicyclo[2.1.1]hexanylcarbamoyl)-3-methylthieno[2,3-c]pyridazin-1-ium-4-yl]methyl]-3,4-dimethyl-N-[1-(2-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide

5-amino-1-[[5-amino-1-[[5-amino-3-methyl-6-[3-(3-phenylpropanoylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-6-(1-bicyclo[2.1.1]hexanylcarbamoyl)-3-methylthieno[2,3-c]pyridazin-1-ium-4-yl]methyl]-3,4-dimethyl-N-[1-(2-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide (PubChem CID 123758361) has the molecular formula C60H66N14O5S3+2 and a molecular weight of 1159.48 g/mol. Its IUPAC name is 5-amino-1-[[5-amino-1-[[5-amino-3-methyl-6-[3-(3-phenylpropanoylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-6-(1-bicyclo[2.1.1]hexanylcarbamoyl)-3-methylthieno[2,3-c]pyridazin-1-ium-4-yl]methyl]-3,4-dimethyl-N-[1-(2-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-[[5-amino-1-[[5-amino-3-methyl-6-[3-(3-phenylpropanoylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-6-(1-bicyclo[2.1.1]hexanylcarbamoyl)-3-methylthieno[2,3-c]pyridazin-1-ium-4-yl]methyl]-3,4-dimethyl-N-[1-(2-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide
• PubChem CID: 123758361
• Molecular Formula: C60H66N14O5S3+2
• Molecular Weight: 1159.48 g/mol
• Exact Mass: 1158.45
• IUPAC Name: 5-amino-1-[[5-amino-1-[[5-amino-3-methyl-6-[3-(3-phenylpropanoylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-6-(1-bicyclo[2.1.1]hexanylcarbamoyl)-3-methylthieno[2,3-c]pyridazin-1-ium-4-yl]methyl]-3,4-dimethyl-N-[1-(2-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide
• SMILES: Cc1nnc2sc(C(=O)N3CCC(NC(=O)CCc4ccccc4)C3)c(N)c2c1C[n+]1nc(C)c(C[n+]2nc(C)c(C)c3c(N)c(C(=O)NC4CCN(C(=O)C5CC5c5ccccc5)C4)sc32)c2c(N)c(C(=O)NC34CCC(C3)C4)sc21
• InChI: InChI=1S/C60H64N14O5S3/c1-30-31(2)69-73(58-44(30)47(61)50(81-58)53(76)65-38-19-21-71(27-38)56(78)40-23-39(40)36-13-9-6-10-14-36)29-42-33(4)70-74(59-46(42)49(63)51(82-59)54(77)66-60-20-17-35(24-60)25-60)28-41-32(3)67-68-55-45(41)48(62)52(80-55)57(79)72-22-18-37(26-72)64-43(75)16-15-34-11-7-5-8-12-34/h5-14,35,37-40H,15-29H2,1-4H3,(H7-2,61,62,63,64,65,66,75,76,77,79)/p+2
• InChIKey: AWAJLBORBPLFOJ-UHFFFAOYSA-P
• XLogP: 6.33
• TPSA: 265.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1159.48
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-1-[[5-amino-3-methyl-6-[3-(3-phenylpropanoylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-6-(1-bicyclo[2.1.1]hexanylcarbamoyl)-3-methylthieno[2,3-c]pyridazin-1-ium-4-yl]methyl]-3,4-dimethyl-N-[1-(2-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide?

The IUPAC name of 5-amino-1-[[5-amino-1-[[5-amino-3-methyl-6-[3-(3-phenylpropanoylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-6-(1-bicyclo[2.1.1]hexanylcarbamoyl)-3-methylthieno[2,3-c]pyridazin-1-ium-4-yl]methyl]-3,4-dimethyl-N-[1-(2-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide (CID 123758361) is 5-amino-1-[[5-amino-1-[[5-amino-3-methyl-6-[3-(3-phenylpropanoylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-6-(1-bicyclo[2.1.1]hexanylcarbamoyl)-3-methylthieno[2,3-c]pyridazin-1-ium-4-yl]methyl]-3,4-dimethyl-N-[1-(2-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide.

What is the SMILES notation for 5-amino-1-[[5-amino-1-[[5-amino-3-methyl-6-[3-(3-phenylpropanoylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-6-(1-bicyclo[2.1.1]hexanylcarbamoyl)-3-methylthieno[2,3-c]pyridazin-1-ium-4-yl]methyl]-3,4-dimethyl-N-[1-(2-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide?

The canonical SMILES for 5-amino-1-[[5-amino-1-[[5-amino-3-methyl-6-[3-(3-phenylpropanoylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-6-(1-bicyclo[2.1.1]hexanylcarbamoyl)-3-methylthieno[2,3-c]pyridazin-1-ium-4-yl]methyl]-3,4-dimethyl-N-[1-(2-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide is Cc1nnc2sc(C(=O)N3CCC(NC(=O)CCc4ccccc4)C3)c(N)c2c1C[n+]1nc(C)c(C[n+]2nc(C)c(C)c3c(N)c(C(=O)NC4CCN(C(=O)C5CC5c5ccccc5)C4)sc32)c2c(N)c(C(=O)NC34CCC(C3)C4)sc21.

What is the InChIKey of 5-amino-1-[[5-amino-1-[[5-amino-3-methyl-6-[3-(3-phenylpropanoylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-6-(1-bicyclo[2.1.1]hexanylcarbamoyl)-3-methylthieno[2,3-c]pyridazin-1-ium-4-yl]methyl]-3,4-dimethyl-N-[1-(2-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide?

The InChIKey is AWAJLBORBPLFOJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C60H64N14O5S3/c1-30-31(2)69-73(58-44(30)47(61)50(81-58)53(76)65-38-19-21-71(27-38)56(78)40-23-39(40)36-13-9-6-10-14-36)29-42-33(4)70-74(59-46(42)49(63)51(82-59)54(77)66-60-20-17-35(24-60)25-60)28-41-32(3)67-68-55-45(41)48(62)52(80-55)57(79)72-22-18-37(26-72)64-43(75)16-15-34-11-7-5-8-12-34/h5-14,35,37-40H,15-29H2,1-4H3,(H7-2,61,62,63,64,65,66,75,76,77,79)/p+2.

What are the key properties of 5-amino-1-[[5-amino-1-[[5-amino-3-methyl-6-[3-(3-phenylpropanoylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-6-(1-bicyclo[2.1.1]hexanylcarbamoyl)-3-methylthieno[2,3-c]pyridazin-1-ium-4-yl]methyl]-3,4-dimethyl-N-[1-(2-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide?

5-amino-1-[[5-amino-1-[[5-amino-3-methyl-6-[3-(3-phenylpropanoylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-6-(1-bicyclo[2.1.1]hexanylcarbamoyl)-3-methylthieno[2,3-c]pyridazin-1-ium-4-yl]methyl]-3,4-dimethyl-N-[1-(2-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide has a molecular weight of 1159.48 g/mol, XLogP of 6.33, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[[5-amino-1-[[5-amino-3-methyl-6-[3-(3-phenylpropanoylamino)pyrrolidine-1-carbonyl]thieno[2,3-c]pyridazin-4-yl]methyl]-6-(1-bicyclo[2.1.1]hexanylcarbamoyl)-3-methylthieno[2,3-c]pyridazin-1-ium-4-yl]methyl]-3,4-dimethyl-N-[1-(2-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide is sourced from PubChem (CID 123758361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).