5-[[4-[3-(4,5-dihydroxypentanoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

C35H43I6N5O16 — CID 58472394

About 5-[[4-[3-(4,5-dihydroxypentanoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

5-[[4-[3-(4,5-dihydroxypentanoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 58472394) has the molecular formula C35H43I6N5O16 and a molecular weight of 1551.17 g/mol. Its IUPAC name is 5-[[4-[3-(4,5-dihydroxypentanoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[[4-[3-(4,5-dihydroxypentanoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 58472394
• Molecular Formula: C35H43I6N5O16
• Molecular Weight: 1551.17 g/mol
• Exact Mass: 1550.70
• IUPAC Name: 5-[[4-[3-(4,5-dihydroxypentanoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: O=CN(CC(O)C(O)CN(C=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NC(CO)CO)c1I)c1c(I)c(C(=O)CCC(O)CO)c(I)c(C(=O)NC(CO)CO)c1I
• InChI: InChI=1S/C35H43I6N5O16/c36-25-21(18(57)2-1-16(55)10-51)27(38)31(29(40)23(25)34(61)43-14(6-47)7-48)45(12-53)4-19(58)20(59)5-46(13-54)32-28(39)22(33(60)42-3-17(56)11-52)26(37)24(30(32)41)35(62)44-15(8-49)9-50/h12-17,19-20,47-52,55-56,58-59H,1-11H2,(H,42,60)(H,43,61)(H,44,62)
• InChIKey: VGEJYOXGDYXREU-UHFFFAOYSA-N
• XLogP: -1.77
• TPSA: 347.29 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1551.17
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

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 5-[[4-[3-(4,5-dihydroxypentanoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The IUPAC name of 5-[[4-[3-(4,5-dihydroxypentanoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 58472394) is 5-[[4-[3-(4,5-dihydroxypentanoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

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

The canonical SMILES for 5-[[4-[3-(4,5-dihydroxypentanoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is O=CN(CC(O)C(O)CN(C=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NC(CO)CO)c1I)c1c(I)c(C(=O)CCC(O)CO)c(I)c(C(=O)NC(CO)CO)c1I.

What is the InChIKey of 5-[[4-[3-(4,5-dihydroxypentanoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The InChIKey is VGEJYOXGDYXREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43I6N5O16/c36-25-21(18(57)2-1-16(55)10-51)27(38)31(29(40)23(25)34(61)43-14(6-47)7-48)45(12-53)4-19(58)20(59)5-46(13-54)32-28(39)22(33(60)42-3-17(56)11-52)26(37)24(30(32)41)35(62)44-15(8-49)9-50/h12-17,19-20,47-52,55-56,58-59H,1-11H2,(H,42,60)(H,43,61)(H,44,62).

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

5-[[4-[3-(4,5-dihydroxypentanoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 1551.17 g/mol, XLogP of -1.77, 26 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[3-(4,5-dihydroxypentanoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 58472394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).