5-acetamido-1-N-[3-[N-acetyl-3-(4,5-dihydroxypentanoyl)-5-(4,5-dihydroxypentylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

C35H43I6N5O13 — CID 158092846

About 5-acetamido-1-N-[3-[N-acetyl-3-(4,5-dihydroxypentanoyl)-5-(4,5-dihydroxypentylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

5-acetamido-1-N-[3-[N-acetyl-3-(4,5-dihydroxypentanoyl)-5-(4,5-dihydroxypentylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 158092846) has the molecular formula C35H43I6N5O13 and a molecular weight of 1503.18 g/mol. Its IUPAC name is 5-acetamido-1-N-[3-[N-acetyl-3-(4,5-dihydroxypentanoyl)-5-(4,5-dihydroxypentylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-acetamido-1-N-[3-[N-acetyl-3-(4,5-dihydroxypentanoyl)-5-(4,5-dihydroxypentylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 158092846
• Molecular Formula: C35H43I6N5O13
• Molecular Weight: 1503.18 g/mol
• Exact Mass: 1502.71
• IUPAC Name: 5-acetamido-1-N-[3-[N-acetyl-3-(4,5-dihydroxypentanoyl)-5-(4,5-dihydroxypentylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: CC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CN(C(C)=O)c2c(I)c(C(=O)CCC(O)CO)c(I)c(C(=O)NCCCC(O)CO)c2I)c1I
• InChI: InChI=1S/C35H43I6N5O13/c1-14(50)45-31-27(38)22(26(37)23(28(31)39)35(59)44-9-19(55)13-49)34(58)43-8-18(54)10-46(15(2)51)32-29(40)21(20(56)6-5-17(53)12-48)25(36)24(30(32)41)33(57)42-7-3-4-16(52)11-47/h16-19,47-49,52-55H,3-13H2,1-2H3,(H,42,57)(H,43,58)(H,44,59)(H,45,50)
• InChIKey: ASXLYOMSASVPTG-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 295.39 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1503.18
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-1-N-[3-[N-acetyl-3-(4,5-dihydroxypentanoyl)-5-(4,5-dihydroxypentylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The IUPAC name of 5-acetamido-1-N-[3-[N-acetyl-3-(4,5-dihydroxypentanoyl)-5-(4,5-dihydroxypentylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 158092846) is 5-acetamido-1-N-[3-[N-acetyl-3-(4,5-dihydroxypentanoyl)-5-(4,5-dihydroxypentylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for 5-acetamido-1-N-[3-[N-acetyl-3-(4,5-dihydroxypentanoyl)-5-(4,5-dihydroxypentylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The canonical SMILES for 5-acetamido-1-N-[3-[N-acetyl-3-(4,5-dihydroxypentanoyl)-5-(4,5-dihydroxypentylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is CC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CN(C(C)=O)c2c(I)c(C(=O)CCC(O)CO)c(I)c(C(=O)NCCCC(O)CO)c2I)c1I.

What is the InChIKey of 5-acetamido-1-N-[3-[N-acetyl-3-(4,5-dihydroxypentanoyl)-5-(4,5-dihydroxypentylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The InChIKey is ASXLYOMSASVPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43I6N5O13/c1-14(50)45-31-27(38)22(26(37)23(28(31)39)35(59)44-9-19(55)13-49)34(58)43-8-18(54)10-46(15(2)51)32-29(40)21(20(56)6-5-17(53)12-48)25(36)24(30(32)41)33(57)42-7-3-4-16(52)11-47/h16-19,47-49,52-55H,3-13H2,1-2H3,(H,42,57)(H,43,58)(H,44,59)(H,45,50).

What are the key properties of 5-acetamido-1-N-[3-[N-acetyl-3-(4,5-dihydroxypentanoyl)-5-(4,5-dihydroxypentylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

5-acetamido-1-N-[3-[N-acetyl-3-(4,5-dihydroxypentanoyl)-5-(4,5-dihydroxypentylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 1503.18 g/mol, XLogP of 1.68, 22 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-1-N-[3-[N-acetyl-3-(4,5-dihydroxypentanoyl)-5-(4,5-dihydroxypentylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 158092846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).