3-N-(1,3-dihydroxypropan-2-yl)-5-[[5-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxy-4-oxopentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

C33H38I6N6O14 — CID 118214729

About 3-N-(1,3-dihydroxypropan-2-yl)-5-[[5-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxy-4-oxopentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

3-N-(1,3-dihydroxypropan-2-yl)-5-[[5-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxy-4-oxopentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 118214729) has the molecular formula C33H38I6N6O14 and a molecular weight of 1504.12 g/mol. Its IUPAC name is 3-N-(1,3-dihydroxypropan-2-yl)-5-[[5-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxy-4-oxopentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(1,3-dihydroxypropan-2-yl)-5-[[5-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxy-4-oxopentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 118214729
• Molecular Formula: C33H38I6N6O14
• Molecular Weight: 1504.12 g/mol
• Exact Mass: 1503.67
• IUPAC Name: 3-N-(1,3-dihydroxypropan-2-yl)-5-[[5-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxy-4-oxopentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: O=CN(CC(=O)CC(O)CN(C=O)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NC(CO)CO)c1I)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NC(CO)CO)c1I
• InChI: InChI=1S/C33H38I6N6O14/c34-22-18(30(56)40-1-3-46)24(36)28(26(38)20(22)32(58)42-14(8-48)9-49)44(12-52)6-16(54)5-17(55)7-45(13-53)29-25(37)19(31(57)41-2-4-47)23(35)21(27(29)39)33(59)43-15(10-50)11-51/h12-16,46-51,54H,1-11H2,(H,40,56)(H,41,57)(H,42,58)(H,43,59)
• InChIKey: FXYHTGKPJLAPLW-UHFFFAOYSA-N
• XLogP: -1.13
• TPSA: 315.70 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1504.12
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-dihydroxypropan-2-yl)-5-[[5-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxy-4-oxopentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-(1,3-dihydroxypropan-2-yl)-5-[[5-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxy-4-oxopentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 118214729) is 3-N-(1,3-dihydroxypropan-2-yl)-5-[[5-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxy-4-oxopentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-(1,3-dihydroxypropan-2-yl)-5-[[5-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxy-4-oxopentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-(1,3-dihydroxypropan-2-yl)-5-[[5-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxy-4-oxopentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is O=CN(CC(=O)CC(O)CN(C=O)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NC(CO)CO)c1I)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NC(CO)CO)c1I.

What is the InChIKey of 3-N-(1,3-dihydroxypropan-2-yl)-5-[[5-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxy-4-oxopentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The InChIKey is FXYHTGKPJLAPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38I6N6O14/c34-22-18(30(56)40-1-3-46)24(36)28(26(38)20(22)32(58)42-14(8-48)9-49)44(12-52)6-16(54)5-17(55)7-45(13-53)29-25(37)19(31(57)41-2-4-47)23(35)21(27(29)39)33(59)43-15(10-50)11-51/h12-16,46-51,54H,1-11H2,(H,40,56)(H,41,57)(H,42,58)(H,43,59).

What are the key properties of 3-N-(1,3-dihydroxypropan-2-yl)-5-[[5-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxy-4-oxopentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

3-N-(1,3-dihydroxypropan-2-yl)-5-[[5-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxy-4-oxopentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 1504.12 g/mol, XLogP of -1.13, 24 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(1,3-dihydroxypropan-2-yl)-5-[[5-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxy-4-oxopentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 118214729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).