1-N-(2,3-dihydroxypropyl)-3-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]ethyl]amino]ethyl]-2,4-diiodo-3-N,6-dimethyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide

C52H65I8N9O24 — CID 89209808

About 1-N-(2,3-dihydroxypropyl)-3-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]ethyl]amino]ethyl]-2,4-diiodo-3-N,6-dimethyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide

1-N-(2,3-dihydroxypropyl)-3-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]ethyl]amino]ethyl]-2,4-diiodo-3-N,6-dimethyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide (PubChem CID 89209808) has the molecular formula C52H65I8N9O24 and a molecular weight of 2215.36 g/mol. Its IUPAC name is 1-N-(2,3-dihydroxypropyl)-3-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]ethyl]amino]ethyl]-2,4-diiodo-3-N,6-dimethyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-(2,3-dihydroxypropyl)-3-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]ethyl]amino]ethyl]-2,4-diiodo-3-N,6-dimethyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide
• PubChem CID: 89209808
• Molecular Formula: C52H65I8N9O24
• Molecular Weight: 2215.36 g/mol
• Exact Mass: 2214.65
• IUPAC Name: 1-N-(2,3-dihydroxypropyl)-3-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]ethyl]amino]ethyl]-2,4-diiodo-3-N,6-dimethyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide
• SMILES: Cc1c(NC(=O)C(O)C(O)CO)c(I)c(C(=O)N(C)CCN(CCN(C)C(=O)c2c(I)c(NC(=O)C(O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c2I)C(=O)c2c(I)c(NC(=O)C(O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c(I)c1C(=O)NCC(O)CO
• InChI: InChI=1S/C52H65I8N9O24/c1-17-24(44(85)61-8-18(76)11-70)30(53)27(35(58)38(17)64-47(88)41(82)21(79)14-73)50(91)67(2)4-6-69(52(93)29-32(55)26(46(87)63-10-20(78)13-72)34(57)40(37(29)60)66-49(90)43(84)23(81)16-75)7-5-68(3)51(92)28-31(54)25(45(86)62-9-19(77)12-71)33(56)39(36(28)59)65-48(89)42(83)22(80)15-74/h18-23,41-43,70-84H,4-16H2,1-3H3,(H,61,85)(H,62,86)(H,63,87)(H,64,88)(H,65,89)(H,66,90)
• InChIKey: NHCFZJRYRHEEMF-UHFFFAOYSA-N
• XLogP: -3.97
• TPSA: 538.98 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2215.36
LogP ≤ 5	-3.97
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	24

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-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]ethyl]amino]ethyl]-2,4-diiodo-3-N,6-dimethyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-(2,3-dihydroxypropyl)-3-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]ethyl]amino]ethyl]-2,4-diiodo-3-N,6-dimethyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide (CID 89209808) is 1-N-(2,3-dihydroxypropyl)-3-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]ethyl]amino]ethyl]-2,4-diiodo-3-N,6-dimethyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-(2,3-dihydroxypropyl)-3-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]ethyl]amino]ethyl]-2,4-diiodo-3-N,6-dimethyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide is Cc1c(NC(=O)C(O)C(O)CO)c(I)c(C(=O)N(C)CCN(CCN(C)C(=O)c2c(I)c(NC(=O)C(O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c2I)C(=O)c2c(I)c(NC(=O)C(O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c(I)c1C(=O)NCC(O)CO.

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

The InChIKey is NHCFZJRYRHEEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H65I8N9O24/c1-17-24(44(85)61-8-18(76)11-70)30(53)27(35(58)38(17)64-47(88)41(82)21(79)14-73)50(91)67(2)4-6-69(52(93)29-32(55)26(46(87)63-10-20(78)13-72)34(57)40(37(29)60)66-49(90)43(84)23(81)16-75)7-5-68(3)51(92)28-31(54)25(45(86)62-9-19(77)12-71)33(56)39(36(28)59)65-48(89)42(83)22(80)15-74/h18-23,41-43,70-84H,4-16H2,1-3H3,(H,61,85)(H,62,86)(H,63,87)(H,64,88)(H,65,89)(H,66,90).

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

1-N-(2,3-dihydroxypropyl)-3-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]ethyl]amino]ethyl]-2,4-diiodo-3-N,6-dimethyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide has a molecular weight of 2215.36 g/mol, XLogP of -3.97, 33 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(2,3-dihydroxypropyl)-3-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(2,3,4-trihydroxybutanoylamino)benzoyl]-methylamino]ethyl]amino]ethyl]-2,4-diiodo-3-N,6-dimethyl-5-(2,3,4-trihydroxybutanoylamino)benzene-1,3-dicarboxamide is sourced from PubChem (CID 89209808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).