5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-diiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2-ethyl-4,6-diiodobenzene-1,3-dicarboxamide

C35H46I4N6O14 — CID 129126366

About 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-diiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2-ethyl-4,6-diiodobenzene-1,3-dicarboxamide

5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-diiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2-ethyl-4,6-diiodobenzene-1,3-dicarboxamide (PubChem CID 129126366) has the molecular formula C35H46I4N6O14 and a molecular weight of 1282.40 g/mol. Its IUPAC name is 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-diiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2-ethyl-4,6-diiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-diiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2-ethyl-4,6-diiodobenzene-1,3-dicarboxamide
• PubChem CID: 129126366
• Molecular Formula: C35H46I4N6O14
• Molecular Weight: 1282.40 g/mol
• Exact Mass: 1281.93
• IUPAC Name: 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-diiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2-ethyl-4,6-diiodobenzene-1,3-dicarboxamide
• SMILES: CCc1c(C(N)=O)c(I)c(N(CC(O)CO)C(=O)CC(=O)N(CC(O)CO)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(N)=O)c2CC)c(I)c1C(=O)NCC(O)CO
• InChI: InChI=1S/C35H46I4N6O14/c1-3-18-22(32(40)56)27(37)31(28(38)24(18)34(58)42-6-14(50)10-46)45(9-17(53)13-49)21(55)5-20(54)44(8-16(52)12-48)30-19(4-2)23(33(41)57)26(36)25(29(30)39)35(59)43-7-15(51)11-47/h14-17,46-53H,3-13H2,1-2H3,(H2,40,56)(H2,41,57)(H,42,58)(H,43,59)
• InChIKey: AFLWVBZMHFREAB-UHFFFAOYSA-N
• XLogP: -1.94
• TPSA: 346.84 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.40
LogP ≤ 5	-1.94
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-diiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2-ethyl-4,6-diiodobenzene-1,3-dicarboxamide?

The IUPAC name of 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-diiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2-ethyl-4,6-diiodobenzene-1,3-dicarboxamide (CID 129126366) is 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-diiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2-ethyl-4,6-diiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-diiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2-ethyl-4,6-diiodobenzene-1,3-dicarboxamide?

The canonical SMILES for 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-diiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2-ethyl-4,6-diiodobenzene-1,3-dicarboxamide is CCc1c(C(N)=O)c(I)c(N(CC(O)CO)C(=O)CC(=O)N(CC(O)CO)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(N)=O)c2CC)c(I)c1C(=O)NCC(O)CO.

What is the InChIKey of 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-diiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2-ethyl-4,6-diiodobenzene-1,3-dicarboxamide?

The InChIKey is AFLWVBZMHFREAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46I4N6O14/c1-3-18-22(32(40)56)27(37)31(28(38)24(18)34(58)42-6-14(50)10-46)45(9-17(53)13-49)21(55)5-20(54)44(8-16(52)12-48)30-19(4-2)23(33(41)57)26(36)25(29(30)39)35(59)43-7-15(51)11-47/h14-17,46-53H,3-13H2,1-2H3,(H2,40,56)(H2,41,57)(H,42,58)(H,43,59).

What are the key properties of 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-diiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2-ethyl-4,6-diiodobenzene-1,3-dicarboxamide?

5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-diiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2-ethyl-4,6-diiodobenzene-1,3-dicarboxamide has a molecular weight of 1282.40 g/mol, XLogP of -1.94, 22 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-diiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2-ethyl-4,6-diiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 129126366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).