5-[acetyl-[3-[3,5-bis[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

C60H75I9N12O27 — CID 24774803

About 5-[acetyl-[3-[3,5-bis[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

5-[acetyl-[3-[3,5-bis[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 24774803) has the molecular formula C60H75I9N12O27 and a molecular weight of 2538.45 g/mol. Its IUPAC name is 5-[acetyl-[3-[3,5-bis[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[acetyl-[3-[3,5-bis[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 24774803
• Molecular Formula: C60H75I9N12O27
• Molecular Weight: 2538.45 g/mol
• Exact Mass: 2537.63
• IUPAC Name: 5-[acetyl-[3-[3,5-bis[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: CC(=O)N(CC(O)Cn1c(=O)n(CC(O)CN(C(C)=O)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c(=O)n(CC(O)CN(C(C)=O)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c1=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
• InChI: InChI=1S/C60H75I9N12O27/c1-22(88)76(49-43(64)34(52(100)70-4-25(91)16-82)40(61)35(44(49)65)53(101)71-5-26(92)17-83)10-31(97)13-79-58(106)80(14-32(98)11-77(23(2)89)50-45(66)36(54(102)72-6-27(93)18-84)41(62)37(46(50)67)55(103)73-7-28(94)19-85)60(108)81(59(79)107)15-33(99)12-78(24(3)90)51-47(68)38(56(104)74-8-29(95)20-86)42(63)39(48(51)69)57(105)75-9-30(96)21-87/h25-33,82-87,91-99H,4-21H2,1-3H3,(H,70,100)(H,71,101)(H,72,102)(H,73,103)(H,74,104)(H,75,105)
• InChIKey: YEDSMXNBIINJCX-UHFFFAOYSA-N
• XLogP: -5.65
• TPSA: 604.98 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 30
• Rotatable Bonds: 39
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2538.45
LogP ≤ 5	-5.65
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[acetyl-[3-[3,5-bis[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The IUPAC name of 5-[acetyl-[3-[3,5-bis[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 24774803) is 5-[acetyl-[3-[3,5-bis[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[acetyl-[3-[3,5-bis[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The canonical SMILES for 5-[acetyl-[3-[3,5-bis[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is CC(=O)N(CC(O)Cn1c(=O)n(CC(O)CN(C(C)=O)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c(=O)n(CC(O)CN(C(C)=O)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c1=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I.

What is the InChIKey of 5-[acetyl-[3-[3,5-bis[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The InChIKey is YEDSMXNBIINJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H75I9N12O27/c1-22(88)76(49-43(64)34(52(100)70-4-25(91)16-82)40(61)35(44(49)65)53(101)71-5-26(92)17-83)10-31(97)13-79-58(106)80(14-32(98)11-77(23(2)89)50-45(66)36(54(102)72-6-27(93)18-84)41(62)37(46(50)67)55(103)73-7-28(94)19-85)60(108)81(59(79)107)15-33(99)12-78(24(3)90)51-47(68)38(56(104)74-8-29(95)20-86)42(63)39(48(51)69)57(105)75-9-30(96)21-87/h25-33,82-87,91-99H,4-21H2,1-3H3,(H,70,100)(H,71,101)(H,72,102)(H,73,103)(H,74,104)(H,75,105).

What are the key properties of 5-[acetyl-[3-[3,5-bis[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

5-[acetyl-[3-[3,5-bis[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 2538.45 g/mol, XLogP of -5.65, 39 rotatable bonds, 21 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[acetyl-[3-[3,5-bis[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 24774803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).