3-N-[2,3-dihydroxy-4-[[3-[(2-hydroxyacetyl)amino]-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]butyl]-1-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide

C32H38I6N6O14 — CID 87474621

About 3-N-[2,3-dihydroxy-4-[[3-[(2-hydroxyacetyl)amino]-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]butyl]-1-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide

3-N-[2,3-dihydroxy-4-[[3-[(2-hydroxyacetyl)amino]-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]butyl]-1-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide (PubChem CID 87474621) has the molecular formula C32H38I6N6O14 and a molecular weight of 1492.11 g/mol. Its IUPAC name is 3-N-[2,3-dihydroxy-4-[[3-[(2-hydroxyacetyl)amino]-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]butyl]-1-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[2,3-dihydroxy-4-[[3-[(2-hydroxyacetyl)amino]-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]butyl]-1-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide
• PubChem CID: 87474621
• Molecular Formula: C32H38I6N6O14
• Molecular Weight: 1492.11 g/mol
• Exact Mass: 1491.67
• IUPAC Name: 3-N-[2,3-dihydroxy-4-[[3-[(2-hydroxyacetyl)amino]-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]butyl]-1-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide
• SMILES: CN(CC(O)C(O)CN(C)C(=O)c1c(I)c(NC(=O)CO)c(I)c(C(=O)N(O)CCCO)c1I)C(=O)c1c(I)c(NC(=O)CO)c(I)c(C(=O)NCC(O)CO)c1I
• InChI: InChI=1S/C32H38I6N6O14/c1-42(30(55)18-21(33)17(29(54)39-6-12(49)9-46)23(35)27(24(18)36)40-15(52)10-47)7-13(50)14(51)8-43(2)31(56)19-22(34)20(32(57)44(58)4-3-5-45)26(38)28(25(19)37)41-16(53)11-48/h12-14,45-51,58H,3-11H2,1-2H3,(H,39,54)(H,40,52)(H,41,53)
• InChIKey: IJMCEYKWXKZTTG-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 310.07 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1492.11
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[2,3-dihydroxy-4-[[3-[(2-hydroxyacetyl)amino]-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]butyl]-1-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[2,3-dihydroxy-4-[[3-[(2-hydroxyacetyl)amino]-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]butyl]-1-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide (CID 87474621) is 3-N-[2,3-dihydroxy-4-[[3-[(2-hydroxyacetyl)amino]-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]butyl]-1-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[2,3-dihydroxy-4-[[3-[(2-hydroxyacetyl)amino]-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]butyl]-1-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[2,3-dihydroxy-4-[[3-[(2-hydroxyacetyl)amino]-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]butyl]-1-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide is CN(CC(O)C(O)CN(C)C(=O)c1c(I)c(NC(=O)CO)c(I)c(C(=O)N(O)CCCO)c1I)C(=O)c1c(I)c(NC(=O)CO)c(I)c(C(=O)NCC(O)CO)c1I.

What is the InChIKey of 3-N-[2,3-dihydroxy-4-[[3-[(2-hydroxyacetyl)amino]-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]butyl]-1-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide?

The InChIKey is IJMCEYKWXKZTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38I6N6O14/c1-42(30(55)18-21(33)17(29(54)39-6-12(49)9-46)23(35)27(24(18)36)40-15(52)10-47)7-13(50)14(51)8-43(2)31(56)19-22(34)20(32(57)44(58)4-3-5-45)26(38)28(25(19)37)41-16(53)11-48/h12-14,45-51,58H,3-11H2,1-2H3,(H,39,54)(H,40,52)(H,41,53).

What are the key properties of 3-N-[2,3-dihydroxy-4-[[3-[(2-hydroxyacetyl)amino]-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]butyl]-1-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide?

3-N-[2,3-dihydroxy-4-[[3-[(2-hydroxyacetyl)amino]-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]butyl]-1-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide has a molecular weight of 1492.11 g/mol, XLogP of 0.04, 19 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[2,3-dihydroxy-4-[[3-[(2-hydroxyacetyl)amino]-5-[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-methylamino]butyl]-1-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 87474621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).