5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-methylamino]ethyl]amino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide

C49H58I9N9O21 — CID 59413949

About 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-methylamino]ethyl]amino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide

5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-methylamino]ethyl]amino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide (PubChem CID 59413949) has the molecular formula C49H58I9N9O21 and a molecular weight of 2251.18 g/mol. Its IUPAC name is 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-methylamino]ethyl]amino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-methylamino]ethyl]amino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide
• PubChem CID: 59413949
• Molecular Formula: C49H58I9N9O21
• Molecular Weight: 2251.18 g/mol
• Exact Mass: 2250.51
• IUPAC Name: 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-methylamino]ethyl]amino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide
• SMILES: CN(CCCN(CCN(C)C(=O)c1c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)C(=O)c1c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)C(=O)c1c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
• InChI: InChI=1S/C49H58I9N9O21/c1-65(47(86)26-29(50)23(44(83)59-8-17(74)11-68)32(53)38(35(26)56)62-41(80)20(77)14-71)4-3-5-67(49(88)28-31(52)25(46(85)61-10-19(76)13-70)34(55)40(37(28)58)64-43(82)22(79)16-73)7-6-66(2)48(87)27-30(51)24(45(84)60-9-18(75)12-69)33(54)39(36(27)57)63-42(81)21(78)15-72/h17-22,68-79H,3-16H2,1-2H3,(H,59,83)(H,60,84)(H,61,85)(H,62,80)(H,63,81)(H,64,82)
• InChIKey: OTDKRTKXHWGJTL-UHFFFAOYSA-N
• XLogP: -1.37
• TPSA: 478.29 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 31
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2251.18
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-methylamino]ethyl]amino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide?

The IUPAC name of 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-methylamino]ethyl]amino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide (CID 59413949) is 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-methylamino]ethyl]amino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-methylamino]ethyl]amino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide?

The canonical SMILES for 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-methylamino]ethyl]amino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide is CN(CCCN(CCN(C)C(=O)c1c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)C(=O)c1c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)C(=O)c1c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c1I.

What is the InChIKey of 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-methylamino]ethyl]amino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide?

The InChIKey is OTDKRTKXHWGJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58I9N9O21/c1-65(47(86)26-29(50)23(44(83)59-8-17(74)11-68)32(53)38(35(26)56)62-41(80)20(77)14-71)4-3-5-67(49(88)28-31(52)25(46(85)61-10-19(76)13-70)34(55)40(37(28)58)64-43(82)22(79)16-73)7-6-66(2)48(87)27-30(51)24(45(84)60-9-18(75)12-69)33(54)39(36(27)57)63-42(81)21(78)15-72/h17-22,68-79H,3-16H2,1-2H3,(H,59,83)(H,60,84)(H,61,85)(H,62,80)(H,63,81)(H,64,82).

What are the key properties of 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-methylamino]ethyl]amino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide?

5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-methylamino]ethyl]amino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide has a molecular weight of 2251.18 g/mol, XLogP of -1.37, 31 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydroxypropanoylamino)-3-N-[3-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-methylamino]ethyl]amino]propyl]-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 59413949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).