3-N-(1,2-dihydroxypropan-2-yl)-1-N-[2-[2-[2-[2-[[3-(1,2-dihydroxypropan-2-ylcarbamoyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxamide

C36H46I6N6O15 — CID 88797238

About 3-N-(1,2-dihydroxypropan-2-yl)-1-N-[2-[2-[2-[2-[[3-(1,2-dihydroxypropan-2-ylcarbamoyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxamide

3-N-(1,2-dihydroxypropan-2-yl)-1-N-[2-[2-[2-[2-[[3-(1,2-dihydroxypropan-2-ylcarbamoyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 88797238) has the molecular formula C36H46I6N6O15 and a molecular weight of 1564.22 g/mol. Its IUPAC name is 3-N-(1,2-dihydroxypropan-2-yl)-1-N-[2-[2-[2-[2-[[3-(1,2-dihydroxypropan-2-ylcarbamoyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(1,2-dihydroxypropan-2-yl)-1-N-[2-[2-[2-[2-[[3-(1,2-dihydroxypropan-2-ylcarbamoyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 88797238
• Molecular Formula: C36H46I6N6O15
• Molecular Weight: 1564.22 g/mol
• Exact Mass: 1563.73
• IUPAC Name: 3-N-(1,2-dihydroxypropan-2-yl)-1-N-[2-[2-[2-[2-[[3-(1,2-dihydroxypropan-2-ylcarbamoyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: CC(O)C(=O)Nc1c(I)c(C(=O)NCCOCCOCCOCCNC(=O)c2c(I)c(NC(=O)C(C)O)c(I)c(C(=O)NC(C)(O)CO)c2I)c(I)c(C(=O)NC(C)(O)CO)c1I
• InChI: InChI=1S/C36H46I6N6O15/c1-15(51)29(53)45-27-23(39)17(21(37)19(25(27)41)33(57)47-35(3,59)13-49)31(55)43-5-7-61-9-11-63-12-10-62-8-6-44-32(56)18-22(38)20(34(58)48-36(4,60)14-50)26(42)28(24(18)40)46-30(54)16(2)52/h15-16,49-52,59-60H,5-14H2,1-4H3,(H,43,55)(H,44,56)(H,45,53)(H,46,54)(H,47,57)(H,48,58)
• InChIKey: UKOJSRRPYZLDNM-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 323.67 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1564.22
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,2-dihydroxypropan-2-yl)-1-N-[2-[2-[2-[2-[[3-(1,2-dihydroxypropan-2-ylcarbamoyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-(1,2-dihydroxypropan-2-yl)-1-N-[2-[2-[2-[2-[[3-(1,2-dihydroxypropan-2-ylcarbamoyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 88797238) is 3-N-(1,2-dihydroxypropan-2-yl)-1-N-[2-[2-[2-[2-[[3-(1,2-dihydroxypropan-2-ylcarbamoyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-(1,2-dihydroxypropan-2-yl)-1-N-[2-[2-[2-[2-[[3-(1,2-dihydroxypropan-2-ylcarbamoyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-(1,2-dihydroxypropan-2-yl)-1-N-[2-[2-[2-[2-[[3-(1,2-dihydroxypropan-2-ylcarbamoyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxamide is CC(O)C(=O)Nc1c(I)c(C(=O)NCCOCCOCCOCCNC(=O)c2c(I)c(NC(=O)C(C)O)c(I)c(C(=O)NC(C)(O)CO)c2I)c(I)c(C(=O)NC(C)(O)CO)c1I.

What is the InChIKey of 3-N-(1,2-dihydroxypropan-2-yl)-1-N-[2-[2-[2-[2-[[3-(1,2-dihydroxypropan-2-ylcarbamoyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The InChIKey is UKOJSRRPYZLDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46I6N6O15/c1-15(51)29(53)45-27-23(39)17(21(37)19(25(27)41)33(57)47-35(3,59)13-49)31(55)43-5-7-61-9-11-63-12-10-62-8-6-44-32(56)18-22(38)20(34(58)48-36(4,60)14-50)26(42)28(24(18)40)46-30(54)16(2)52/h15-16,49-52,59-60H,5-14H2,1-4H3,(H,43,55)(H,44,56)(H,45,53)(H,46,54)(H,47,57)(H,48,58).

What are the key properties of 3-N-(1,2-dihydroxypropan-2-yl)-1-N-[2-[2-[2-[2-[[3-(1,2-dihydroxypropan-2-ylcarbamoyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxamide?

3-N-(1,2-dihydroxypropan-2-yl)-1-N-[2-[2-[2-[2-[[3-(1,2-dihydroxypropan-2-ylcarbamoyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 1564.22 g/mol, XLogP of 1.02, 24 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(1,2-dihydroxypropan-2-yl)-1-N-[2-[2-[2-[2-[[3-(1,2-dihydroxypropan-2-ylcarbamoyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 88797238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).