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

C33H41I5N6O14 — CID 89193745

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

3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-5-[(2-hydroxyacetyl)amino]-1-N-(2-hydroxyethyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide (PubChem CID 89193745) has the molecular formula C33H41I5N6O14 and a molecular weight of 1380.24 g/mol. Its IUPAC name is 3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-5-[(2-hydroxyacetyl)amino]-1-N-(2-hydroxyethyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-5-[(2-hydroxyacetyl)amino]-1-N-(2-hydroxyethyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide
• PubChem CID: 89193745
• Molecular Formula: C33H41I5N6O14
• Molecular Weight: 1380.24 g/mol
• Exact Mass: 1379.79
• IUPAC Name: 3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-5-[(2-hydroxyacetyl)amino]-1-N-(2-hydroxyethyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide
• SMILES: Cc1c(NC(=O)CO)c(I)c(C(=O)NCC(O)CO)c(I)c1C(=O)N(CCO)CCN(CCO)C(=O)c1c(I)c(NC(=O)CO)c(I)c(C(=O)NCC(O)CO)c1I
• InChI: InChI=1S/C33H41I5N6O14/c1-14-19(23(34)20(30(55)39-8-15(51)10-47)25(36)28(14)41-17(53)12-49)32(57)43(4-6-45)2-3-44(5-7-46)33(58)22-24(35)21(31(56)40-9-16(52)11-48)26(37)29(27(22)38)42-18(54)13-50/h15-16,45-52H,2-13H2,1H3,(H,39,55)(H,40,56)(H,41,53)(H,42,54)
• InChIKey: FBIAVGGKYCFBKE-UHFFFAOYSA-N
• XLogP: -1.39
• TPSA: 318.86 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1380.24
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-5-[(2-hydroxyacetyl)amino]-1-N-(2-hydroxyethyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide (CID 89193745) is 3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-5-[(2-hydroxyacetyl)amino]-1-N-(2-hydroxyethyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-5-[(2-hydroxyacetyl)amino]-1-N-(2-hydroxyethyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide is Cc1c(NC(=O)CO)c(I)c(C(=O)NCC(O)CO)c(I)c1C(=O)N(CCO)CCN(CCO)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-dihydroxypropyl)-1-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-5-[(2-hydroxyacetyl)amino]-1-N-(2-hydroxyethyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide?

The InChIKey is FBIAVGGKYCFBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41I5N6O14/c1-14-19(23(34)20(30(55)39-8-15(51)10-47)25(36)28(14)41-17(53)12-49)32(57)43(4-6-45)2-3-44(5-7-46)33(58)22-24(35)21(31(56)40-9-16(52)11-48)26(37)29(27(22)38)42-18(54)13-50/h15-16,45-52H,2-13H2,1H3,(H,39,55)(H,40,56)(H,41,53)(H,42,54).

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

3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-5-[(2-hydroxyacetyl)amino]-1-N-(2-hydroxyethyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide has a molecular weight of 1380.24 g/mol, XLogP of -1.39, 21 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-5-[(2-hydroxyacetyl)amino]-1-N-(2-hydroxyethyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 89193745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).