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

C53H66I9N9O25 — CID 59413983

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

3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]amino]-2-hydroxypropyl]amino]ethyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide (PubChem CID 59413983) has the molecular formula C53H66I9N9O25 and a molecular weight of 2371.28 g/mol. Its IUPAC name is 3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]amino]-2-hydroxypropyl]amino]ethyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]amino]-2-hydroxypropyl]amino]ethyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide
• PubChem CID: 59413983
• Molecular Formula: C53H66I9N9O25
• Molecular Weight: 2371.28 g/mol
• Exact Mass: 2370.56
• IUPAC Name: 3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]amino]-2-hydroxypropyl]amino]ethyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide
• SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(O)C(O)CO)c(I)c(C(=O)NCCN(CC(O)CNC(=O)c2c(I)c(NC(=O)C(O)C(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c2I)C(=O)c2c(I)c(NC(=O)C(O)C(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c2I)c1I
• InChI: InChI=1S/C53H66I9N9O25/c1-68(7-18(79)11-72)50(93)26-30(54)24(33(57)39(35(26)59)65-47(90)42(85)21(82)14-75)45(88)63-4-5-71(53(96)29-32(56)28(52(95)70(3)9-20(81)13-74)37(61)41(38(29)62)67-49(92)44(87)23(84)16-77)10-17(78)6-64-46(89)25-31(55)27(51(94)69(2)8-19(80)12-73)36(60)40(34(25)58)66-48(91)43(86)22(83)15-76/h17-23,42-44,72-87H,4-16H2,1-3H3,(H,63,88)(H,64,89)(H,65,90)(H,66,91)(H,67,92)
• InChIKey: ZWTKOFJTQJKYNZ-UHFFFAOYSA-N
• XLogP: -3.98
• TPSA: 550.42 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 25
• Rotatable Bonds: 34
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2371.28
LogP ≤ 5	-3.98
H-Bond Donors ≤ 5	21
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 3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]amino]-2-hydroxypropyl]amino]ethyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]amino]-2-hydroxypropyl]amino]ethyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide (CID 59413983) is 3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]amino]-2-hydroxypropyl]amino]ethyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide.

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

The canonical SMILES for 3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]amino]-2-hydroxypropyl]amino]ethyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide is CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(O)C(O)CO)c(I)c(C(=O)NCCN(CC(O)CNC(=O)c2c(I)c(NC(=O)C(O)C(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c2I)C(=O)c2c(I)c(NC(=O)C(O)C(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c2I)c1I.

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

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

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

3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]amino]-2-hydroxypropyl]amino]ethyl]-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 -3.98, 34 rotatable bonds, 21 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[3-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]amino]-2-hydroxypropyl]amino]ethyl]-2,4,6-triiodo-3-N-methyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide is sourced from PubChem (CID 59413983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).