tert-butyl 2-[5-amino-4-[[5-amino-3,4-dimethyl-6-[[1-(4-phenylbutanoyl)pyrrolidin-3-yl]carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C43H53N10O5S2+ — CID 123177143

About tert-butyl 2-[5-amino-4-[[5-amino-3,4-dimethyl-6-[[1-(4-phenylbutanoyl)pyrrolidin-3-yl]carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl 2-[5-amino-4-[[5-amino-3,4-dimethyl-6-[[1-(4-phenylbutanoyl)pyrrolidin-3-yl]carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 123177143) has the molecular formula C43H53N10O5S2+ and a molecular weight of 854.10 g/mol. Its IUPAC name is tert-butyl 2-[5-amino-4-[[5-amino-3,4-dimethyl-6-[[1-(4-phenylbutanoyl)pyrrolidin-3-yl]carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-amino-4-[[5-amino-3,4-dimethyl-6-[[1-(4-phenylbutanoyl)pyrrolidin-3-yl]carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• PubChem CID: 123177143
• Molecular Formula: C43H53N10O5S2+
• Molecular Weight: 854.10 g/mol
• Exact Mass: 853.36
• IUPAC Name: tert-butyl 2-[5-amino-4-[[5-amino-3,4-dimethyl-6-[[1-(4-phenylbutanoyl)pyrrolidin-3-yl]carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• SMILES: Cc1nnc2sc(C(=O)N3CC4CN(C(=O)OC(C)(C)C)CC4C3)c(N)c2c1C[n+]1nc(C)c(C)c2c(N)c(C(=O)NC3CCN(C(=O)CCCc4ccccc4)C3)sc21
• InChI: InChI=1S/C43H52N10O5S2/c1-23-24(2)49-53(41-32(23)34(44)36(60-41)38(55)46-29-15-16-50(21-29)31(54)14-10-13-26-11-8-7-9-12-26)22-30-25(3)47-48-39-33(30)35(45)37(59-39)40(56)51-17-27-19-52(20-28(27)18-51)42(57)58-43(4,5)6/h7-9,11-12,27-29H,10,13-22H2,1-6H3,(H4-,44,45,46,55,56)/p+1
• InChIKey: NPSINGLVYMPEHQ-UHFFFAOYSA-O
• XLogP: 5.02
• TPSA: 193.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.10
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
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 tert-butyl 2-[5-amino-4-[[5-amino-3,4-dimethyl-6-[[1-(4-phenylbutanoyl)pyrrolidin-3-yl]carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The IUPAC name of tert-butyl 2-[5-amino-4-[[5-amino-3,4-dimethyl-6-[[1-(4-phenylbutanoyl)pyrrolidin-3-yl]carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 123177143) is tert-butyl 2-[5-amino-4-[[5-amino-3,4-dimethyl-6-[[1-(4-phenylbutanoyl)pyrrolidin-3-yl]carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-amino-4-[[5-amino-3,4-dimethyl-6-[[1-(4-phenylbutanoyl)pyrrolidin-3-yl]carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The canonical SMILES for tert-butyl 2-[5-amino-4-[[5-amino-3,4-dimethyl-6-[[1-(4-phenylbutanoyl)pyrrolidin-3-yl]carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is Cc1nnc2sc(C(=O)N3CC4CN(C(=O)OC(C)(C)C)CC4C3)c(N)c2c1C[n+]1nc(C)c(C)c2c(N)c(C(=O)NC3CCN(C(=O)CCCc4ccccc4)C3)sc21.

What is the InChIKey of tert-butyl 2-[5-amino-4-[[5-amino-3,4-dimethyl-6-[[1-(4-phenylbutanoyl)pyrrolidin-3-yl]carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The InChIKey is NPSINGLVYMPEHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H52N10O5S2/c1-23-24(2)49-53(41-32(23)34(44)36(60-41)38(55)46-29-15-16-50(21-29)31(54)14-10-13-26-11-8-7-9-12-26)22-30-25(3)47-48-39-33(30)35(45)37(59-39)40(56)51-17-27-19-52(20-28(27)18-51)42(57)58-43(4,5)6/h7-9,11-12,27-29H,10,13-22H2,1-6H3,(H4-,44,45,46,55,56)/p+1.

What are the key properties of tert-butyl 2-[5-amino-4-[[5-amino-3,4-dimethyl-6-[[1-(4-phenylbutanoyl)pyrrolidin-3-yl]carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

tert-butyl 2-[5-amino-4-[[5-amino-3,4-dimethyl-6-[[1-(4-phenylbutanoyl)pyrrolidin-3-yl]carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 854.10 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-amino-4-[[5-amino-3,4-dimethyl-6-[[1-(4-phenylbutanoyl)pyrrolidin-3-yl]carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 123177143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).