5-(2,3-dihydroxypropanoylamino)-3-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-1-N-(2,3-dihydroxypropyl)-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

C34H42I6N6O16 — CID 25261829

About 5-(2,3-dihydroxypropanoylamino)-3-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-1-N-(2,3-dihydroxypropyl)-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

5-(2,3-dihydroxypropanoylamino)-3-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-1-N-(2,3-dihydroxypropyl)-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 25261829) has the molecular formula C34H42I6N6O16 and a molecular weight of 1552.16 g/mol. Its IUPAC name is 5-(2,3-dihydroxypropanoylamino)-3-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-1-N-(2,3-dihydroxypropyl)-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(2,3-dihydroxypropanoylamino)-3-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-1-N-(2,3-dihydroxypropyl)-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 25261829
• Molecular Formula: C34H42I6N6O16
• Molecular Weight: 1552.16 g/mol
• Exact Mass: 1551.69
• IUPAC Name: 5-(2,3-dihydroxypropanoylamino)-3-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-1-N-(2,3-dihydroxypropyl)-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: O=C(NCC(O)CO)c1c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)N(CCO)CCN(CCO)C(=O)c2c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c1I
• InChI: InChI=1S/C34H42I6N6O16/c35-21-17(31(59)41-7-13(53)9-49)23(37)27(43-29(57)15(55)11-51)25(39)19(21)33(61)45(3-5-47)1-2-46(4-6-48)34(62)20-22(36)18(32(60)42-8-14(54)10-50)24(38)28(26(20)40)44-30(58)16(56)12-52/h13-16,47-56H,1-12H2,(H,41,59)(H,42,60)(H,43,57)(H,44,58)
• InChIKey: QKWQHGFTBVCADC-UHFFFAOYSA-N
• XLogP: -2.37
• TPSA: 359.32 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1552.16
LogP ≤ 5	-2.37
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

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-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-1-N-(2,3-dihydroxypropyl)-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The IUPAC name of 5-(2,3-dihydroxypropanoylamino)-3-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-1-N-(2,3-dihydroxypropyl)-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 25261829) is 5-(2,3-dihydroxypropanoylamino)-3-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-1-N-(2,3-dihydroxypropyl)-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

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

The canonical SMILES for 5-(2,3-dihydroxypropanoylamino)-3-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-1-N-(2,3-dihydroxypropyl)-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is O=C(NCC(O)CO)c1c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)N(CCO)CCN(CCO)C(=O)c2c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c1I.

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

The InChIKey is QKWQHGFTBVCADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42I6N6O16/c35-21-17(31(59)41-7-13(53)9-49)23(37)27(43-29(57)15(55)11-51)25(39)19(21)33(61)45(3-5-47)1-2-46(4-6-48)34(62)20-22(36)18(32(60)42-8-14(54)10-50)24(38)28(26(20)40)44-30(58)16(56)12-52/h13-16,47-56H,1-12H2,(H,41,59)(H,42,60)(H,43,57)(H,44,58).

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

5-(2,3-dihydroxypropanoylamino)-3-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-1-N-(2,3-dihydroxypropyl)-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 1552.16 g/mol, XLogP of -2.37, 23 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydroxypropanoylamino)-3-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-1-N-(2,3-dihydroxypropyl)-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 25261829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).