3-acetyl-5-[acetyl-[3-[N,3-diacetyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide

C31H34I6N4O11 — CID 20829123

About 3-acetyl-5-[acetyl-[3-[N,3-diacetyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide

3-acetyl-5-[acetyl-[3-[N,3-diacetyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide (PubChem CID 20829123) has the molecular formula C31H34I6N4O11 and a molecular weight of 1400.05 g/mol. Its IUPAC name is 3-acetyl-5-[acetyl-[3-[N,3-diacetyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide.

Molecular Properties

• Compound Name: 3-acetyl-5-[acetyl-[3-[N,3-diacetyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide
• PubChem CID: 20829123
• Molecular Formula: C31H34I6N4O11
• Molecular Weight: 1400.05 g/mol
• Exact Mass: 1399.65
• IUPAC Name: 3-acetyl-5-[acetyl-[3-[N,3-diacetyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide
• SMILES: CC(=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CC(O)CN(C(C)=O)c2c(I)c(C(C)=O)c(I)c(C(=O)NCC(O)CO)c2I)C(C)=O)c1I
• InChI: InChI=1S/C31H34I6N4O11/c1-11(44)18-22(32)20(30(51)38-5-15(48)9-42)26(36)28(24(18)34)40(13(3)46)7-17(50)8-41(14(4)47)29-25(35)19(12(2)45)23(33)21(27(29)37)31(52)39-6-16(49)10-43/h15-17,42-43,48-50H,5-10H2,1-4H3,(H,38,51)(H,39,52)
• InChIKey: HLDLRVUSRJWLAY-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 234.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.05
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-[acetyl-[3-[N,3-diacetyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide?

The IUPAC name of 3-acetyl-5-[acetyl-[3-[N,3-diacetyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide (CID 20829123) is 3-acetyl-5-[acetyl-[3-[N,3-diacetyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide.

What is the SMILES notation for 3-acetyl-5-[acetyl-[3-[N,3-diacetyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide?

The canonical SMILES for 3-acetyl-5-[acetyl-[3-[N,3-diacetyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide is CC(=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CC(O)CN(C(C)=O)c2c(I)c(C(C)=O)c(I)c(C(=O)NCC(O)CO)c2I)C(C)=O)c1I.

What is the InChIKey of 3-acetyl-5-[acetyl-[3-[N,3-diacetyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide?

The InChIKey is HLDLRVUSRJWLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34I6N4O11/c1-11(44)18-22(32)20(30(51)38-5-15(48)9-42)26(36)28(24(18)34)40(13(3)46)7-17(50)8-41(14(4)47)29-25(35)19(12(2)45)23(33)21(27(29)37)31(52)39-6-16(49)10-43/h15-17,42-43,48-50H,5-10H2,1-4H3,(H,38,51)(H,39,52).

What are the key properties of 3-acetyl-5-[acetyl-[3-[N,3-diacetyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide?

3-acetyl-5-[acetyl-[3-[N,3-diacetyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide has a molecular weight of 1400.05 g/mol, XLogP of 2.65, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-5-[acetyl-[3-[N,3-diacetyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide is sourced from PubChem (CID 20829123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).