1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

C33H40I6N6O15 — CID 42611024

About 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 42611024) has the molecular formula C33H40I6N6O15 and a molecular weight of 1522.13 g/mol. Its IUPAC name is 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 42611024
• Molecular Formula: C33H40I6N6O15
• Molecular Weight: 1522.13 g/mol
• Exact Mass: 1521.68
• IUPAC Name: 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: O=C(CO)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(CCO)CC(O)CN(CCO)C(=O)c2c(I)c(NC(=O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c1I
• InChI: InChI=1S/C33H40I6N6O15/c34-22-18(30(57)40-5-13(52)9-48)24(36)28(42-16(55)11-50)26(38)20(22)32(59)44(1-3-46)7-15(54)8-45(2-4-47)33(60)21-23(35)19(31(58)41-6-14(53)10-49)25(37)29(27(21)39)43-17(56)12-51/h13-15,46-54H,1-12H2,(H,40,57)(H,41,58)(H,42,55)(H,43,56)
• InChIKey: NULTYYJAVXSBBT-UHFFFAOYSA-N
• XLogP: -1.73
• TPSA: 339.09 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1522.13
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 42611024) is 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is O=C(CO)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(CCO)CC(O)CN(CCO)C(=O)c2c(I)c(NC(=O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c1I.

What is the InChIKey of 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The InChIKey is NULTYYJAVXSBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40I6N6O15/c34-22-18(30(57)40-5-13(52)9-48)24(36)28(42-16(55)11-50)26(38)20(22)32(59)44(1-3-46)7-15(54)8-45(2-4-47)33(60)21-23(35)19(31(58)41-6-14(53)10-49)25(37)29(27(21)39)43-17(56)12-51/h13-15,46-54H,1-12H2,(H,40,57)(H,41,58)(H,42,55)(H,43,56).

What are the key properties of 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 1522.13 g/mol, XLogP of -1.73, 22 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 42611024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).