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

C32H38I6N6O16 — CID 25222610

IUPAC3-N-(1,2-dihydroxyethyl)-5-[[4-[3-(1,2-dihydroxyethylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-1-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILESO=CN(CC(O)C(O)CN(C=O)c1c(I)c(C(=O)NC(O)CO)c(I)c(C(=O)NC(CO)CO)c1I)c1c(I)c(C(=O)NC(O)CO)c(I)c(C(=O)NC(CO)CO)c1I
InChIInChI=1S/C32H38I6N6O16/c33-21-17(29(57)39-11(3-45)4-46)23(35)27(25(37)19(21)31(59)41-15(55)7-49)43(9-51)1-13(53)14(54)2-44(10-52)28-24(36)18(30(58)40-12(5-47)6-48)22(34)20(26(28)38)32(60)42-16(56)8-50/h9-16,45-50,53-56H,1-8H2,(H,39,57)(H,40,58)(H,41,59)(H,42,60)
InChIKeyRVFKSLOEPDGUPH-UHFFFAOYSA-N
MW1524.11 g/mol
LogP-3.09
Rot. Bonds23

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

3-N-(1,2-dihydroxyethyl)-5-[[4-[3-(1,2-dihydroxyethylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-1-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 25222610) has the molecular formula C32H38I6N6O16 and a molecular weight of 1524.11 g/mol. Its IUPAC name is 3-N-(1,2-dihydroxyethyl)-5-[[4-[3-(1,2-dihydroxyethylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-1-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(1,2-dihydroxyethyl)-5-[[4-[3-(1,2-dihydroxyethylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-1-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide
PubChem CID25222610
Molecular FormulaC32H38I6N6O16
Molecular Weight1524.11 g/mol
Exact Mass1523.66
IUPAC Name3-N-(1,2-dihydroxyethyl)-5-[[4-[3-(1,2-dihydroxyethylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-1-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILESO=CN(CC(O)C(O)CN(C=O)c1c(I)c(C(=O)NC(O)CO)c(I)c(C(=O)NC(CO)CO)c1I)c1c(I)c(C(=O)NC(O)CO)c(I)c(C(=O)NC(CO)CO)c1I
InChIInChI=1S/C32H38I6N6O16/c33-21-17(29(57)39-11(3-45)4-46)23(35)27(25(37)19(21)31(59)41-15(55)7-49)43(9-51)1-13(53)14(54)2-44(10-52)28-24(36)18(30(58)40-12(5-47)6-48)22(34)20(26(28)38)32(60)42-16(56)8-50/h9-16,45-50,53-56H,1-8H2,(H,39,57)(H,40,58)(H,41,59)(H,42,60)
InChIKeyRVFKSLOEPDGUPH-UHFFFAOYSA-N
XLogP-3.09
TPSA359.32 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001524.11
LogP ≤ 5-3.09
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-(1,2-dihydroxyethyl)-5-[[4-[3-(1,2-dihydroxyethylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-1-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(1,2-dihydroxyethyl)-5-[[4-[3-(1,2-dihydroxyethylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-1-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 25222610) is 3-N-(1,2-dihydroxyethyl)-5-[[4-[3-(1,2-dihydroxyethylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-1-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(1,2-dihydroxyethyl)-5-[[4-[3-(1,2-dihydroxyethylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-1-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(1,2-dihydroxyethyl)-5-[[4-[3-(1,2-dihydroxyethylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-1-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide is O=CN(CC(O)C(O)CN(C=O)c1c(I)c(C(=O)NC(O)CO)c(I)c(C(=O)NC(CO)CO)c1I)c1c(I)c(C(=O)NC(O)CO)c(I)c(C(=O)NC(CO)CO)c1I.
What is the InChIKey of 3-N-(1,2-dihydroxyethyl)-5-[[4-[3-(1,2-dihydroxyethylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-1-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
The InChIKey is RVFKSLOEPDGUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38I6N6O16/c33-21-17(29(57)39-11(3-45)4-46)23(35)27(25(37)19(21)31(59)41-15(55)7-49)43(9-51)1-13(53)14(54)2-44(10-52)28-24(36)18(30(58)40-12(5-47)6-48)22(34)20(26(28)38)32(60)42-16(56)8-50/h9-16,45-50,53-56H,1-8H2,(H,39,57)(H,40,58)(H,41,59)(H,42,60).
What are the key properties of 3-N-(1,2-dihydroxyethyl)-5-[[4-[3-(1,2-dihydroxyethylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-1-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
3-N-(1,2-dihydroxyethyl)-5-[[4-[3-(1,2-dihydroxyethylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-1-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 1524.11 g/mol, XLogP of -3.09, 23 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,2-dihydroxyethyl)-5-[[4-[3-(1,2-dihydroxyethylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-1-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 25222610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).