5-[acetyl-[3-[3-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-5-[3-[N-acetyl-3-(2,3-dihydroxypropylcarbamoyl)-5-[(3-hydroxy-2-iodopropyl)carbamoyl]-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

C60H74I10N12O26 — CID 58942684

About 5-[acetyl-[3-[3-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-5-[3-[N-acetyl-3-(2,3-dihydroxypropylcarbamoyl)-5-[(3-hydroxy-2-iodopropyl)carbamoyl]-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-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-5-[3-[N-acetyl-3-(2,3-dihydroxypropylcarbamoyl)-5-[(3-hydroxy-2-iodopropyl)carbamoyl]-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 58942684) has the molecular formula C60H74I10N12O26 and a molecular weight of 2648.35 g/mol. Its IUPAC name is 5-[acetyl-[3-[3-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-5-[3-[N-acetyl-3-(2,3-dihydroxypropylcarbamoyl)-5-[(3-hydroxy-2-iodopropyl)carbamoyl]-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-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-5-[3-[N-acetyl-3-(2,3-dihydroxypropylcarbamoyl)-5-[(3-hydroxy-2-iodopropyl)carbamoyl]-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: 58942684
• Molecular Formula: C60H74I10N12O26
• Molecular Weight: 2648.35 g/mol
• Exact Mass: 2647.53
• IUPAC Name: 5-[acetyl-[3-[3-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-5-[3-[N-acetyl-3-(2,3-dihydroxypropylcarbamoyl)-5-[(3-hydroxy-2-iodopropyl)carbamoyl]-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(I)CO)c2I)c1=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
• InChI: InChI=1S/C60H74I10N12O26/c1-22(89)77(49-43(65)34(52(100)71-4-25(61)16-83)40(62)35(44(49)66)53(101)72-5-26(92)17-84)10-31(97)13-80-58(106)81(14-32(98)11-78(23(2)90)50-45(67)36(54(102)73-6-27(93)18-85)41(63)37(46(50)68)55(103)74-7-28(94)19-86)60(108)82(59(80)107)15-33(99)12-79(24(3)91)51-47(69)38(56(104)75-8-29(95)20-87)42(64)39(48(51)70)57(105)76-9-30(96)21-88/h25-33,83-88,92-99H,4-21H2,1-3H3,(H,71,100)(H,72,101)(H,73,102)(H,74,103)(H,75,104)(H,76,105)
• InChIKey: QBWSAKOMBYQYCV-UHFFFAOYSA-N
• XLogP: -4.20
• TPSA: 584.75 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 29
• Rotatable Bonds: 39
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2648.35
LogP ≤ 5	-4.20
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[acetyl-[3-[3-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-5-[3-[N-acetyl-3-(2,3-dihydroxypropylcarbamoyl)-5-[(3-hydroxy-2-iodopropyl)carbamoyl]-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-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-5-[3-[N-acetyl-3-(2,3-dihydroxypropylcarbamoyl)-5-[(3-hydroxy-2-iodopropyl)carbamoyl]-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 58942684) is 5-[acetyl-[3-[3-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-5-[3-[N-acetyl-3-(2,3-dihydroxypropylcarbamoyl)-5-[(3-hydroxy-2-iodopropyl)carbamoyl]-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-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-5-[3-[N-acetyl-3-(2,3-dihydroxypropylcarbamoyl)-5-[(3-hydroxy-2-iodopropyl)carbamoyl]-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-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-5-[3-[N-acetyl-3-(2,3-dihydroxypropylcarbamoyl)-5-[(3-hydroxy-2-iodopropyl)carbamoyl]-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(I)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-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-5-[3-[N-acetyl-3-(2,3-dihydroxypropylcarbamoyl)-5-[(3-hydroxy-2-iodopropyl)carbamoyl]-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 QBWSAKOMBYQYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H74I10N12O26/c1-22(89)77(49-43(65)34(52(100)71-4-25(61)16-83)40(62)35(44(49)66)53(101)72-5-26(92)17-84)10-31(97)13-80-58(106)81(14-32(98)11-78(23(2)90)50-45(67)36(54(102)73-6-27(93)18-85)41(63)37(46(50)68)55(103)74-7-28(94)19-86)60(108)82(59(80)107)15-33(99)12-79(24(3)91)51-47(69)38(56(104)75-8-29(95)20-87)42(64)39(48(51)70)57(105)76-9-30(96)21-88/h25-33,83-88,92-99H,4-21H2,1-3H3,(H,71,100)(H,72,101)(H,73,102)(H,74,103)(H,75,104)(H,76,105).

What are the key properties of 5-[acetyl-[3-[3-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-5-[3-[N-acetyl-3-(2,3-dihydroxypropylcarbamoyl)-5-[(3-hydroxy-2-iodopropyl)carbamoyl]-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-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-5-[3-[N-acetyl-3-(2,3-dihydroxypropylcarbamoyl)-5-[(3-hydroxy-2-iodopropyl)carbamoyl]-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 2648.35 g/mol, XLogP of -4.20, 39 rotatable bonds, 20 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[acetyl-[3-[3-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-5-[3-[N-acetyl-3-(2,3-dihydroxypropylcarbamoyl)-5-[(3-hydroxy-2-iodopropyl)carbamoyl]-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 58942684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).