1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]-2-hydroxypropyl]amino]propyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide

C53H66I9N9O25 — CID 59414003

About 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]-2-hydroxypropyl]amino]propyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide

1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]-2-hydroxypropyl]amino]propyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide (PubChem CID 59414003) has the molecular formula C53H66I9N9O25 and a molecular weight of 2371.28 g/mol. Its IUPAC name is 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]-2-hydroxypropyl]amino]propyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]-2-hydroxypropyl]amino]propyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide
• PubChem CID: 59414003
• Molecular Formula: C53H66I9N9O25
• Molecular Weight: 2371.28 g/mol
• Exact Mass: 2370.56
• IUPAC Name: 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]-2-hydroxypropyl]amino]propyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide
• SMILES: CN(CCCN(CC(O)CN(C)C(=O)c1c(I)c(NC(=O)C(O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)C(=O)c1c(I)c(NC(=O)C(O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)C(=O)c1c(I)c(NC(=O)C(O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
• InChI: InChI=1S/C53H66I9N9O25/c1-69(51(94)27-30(54)24(45(88)63-6-17(78)11-72)33(57)39(36(27)60)66-48(91)42(85)21(82)14-75)4-3-5-71(53(96)29-32(56)26(47(90)65-8-19(80)13-74)35(59)41(38(29)62)68-50(93)44(87)23(84)16-77)10-20(81)9-70(2)52(95)28-31(55)25(46(89)64-7-18(79)12-73)34(58)40(37(28)61)67-49(92)43(86)22(83)15-76/h17-23,42-44,72-87H,3-16H2,1-2H3,(H,63,88)(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93)
• InChIKey: BCHGSHMSBNSNJF-UHFFFAOYSA-N
• XLogP: -3.93
• TPSA: 559.21 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 25
• Rotatable Bonds: 35
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2371.28
LogP ≤ 5	-3.93
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]-2-hydroxypropyl]amino]propyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]-2-hydroxypropyl]amino]propyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide (CID 59414003) is 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]-2-hydroxypropyl]amino]propyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]-2-hydroxypropyl]amino]propyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]-2-hydroxypropyl]amino]propyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide is CN(CCCN(CC(O)CN(C)C(=O)c1c(I)c(NC(=O)C(O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)C(=O)c1c(I)c(NC(=O)C(O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)C(=O)c1c(I)c(NC(=O)C(O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c1I.

What is the InChIKey of 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]-2-hydroxypropyl]amino]propyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide?

The InChIKey is BCHGSHMSBNSNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66I9N9O25/c1-69(51(94)27-30(54)24(45(88)63-6-17(78)11-72)33(57)39(36(27)60)66-48(91)42(85)21(82)14-75)4-3-5-71(53(96)29-32(56)26(47(90)65-8-19(80)13-74)35(59)41(38(29)62)68-50(93)44(87)23(84)16-77)10-20(81)9-70(2)52(95)28-31(55)25(46(89)64-7-18(79)12-73)34(58)40(37(28)61)67-49(92)43(86)22(83)15-76/h17-23,42-44,72-87H,3-16H2,1-2H3,(H,63,88)(H,64,89)(H,65,90)(H,66,91)(H,67,92)(H,68,93).

What are the key properties of 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]-2-hydroxypropyl]amino]propyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide?

1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]-2-hydroxypropyl]amino]propyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide has a molecular weight of 2371.28 g/mol, XLogP of -3.93, 35 rotatable bonds, 22 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]-2-hydroxypropyl]amino]propyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide is sourced from PubChem (CID 59414003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).