3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide

C45H50I9N9O20 — CID 59413918

About 3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide

3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 59413918) has the molecular formula C45H50I9N9O20 and a molecular weight of 2179.07 g/mol. Its IUPAC name is 3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 59413918
• Molecular Formula: C45H50I9N9O20
• Molecular Weight: 2179.07 g/mol
• Exact Mass: 2178.46
• IUPAC Name: 3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: O=C(CO)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CN(CC(O)CNC(=O)c2c(I)c(NC(=O)CO)c(I)c(C(=O)NCC(O)CO)c2I)C(=O)c2c(I)c(NC(=O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c1I
• InChI: InChI=1S/C45H50I9N9O20/c46-28-22(31(49)37(60-19(75)11-67)33(51)24(28)42(80)57-3-16(72)8-64)40(78)55-1-14(70)6-63(45(83)27-30(48)26(44(82)59-5-18(74)10-66)35(53)39(36(27)54)62-21(77)13-69)7-15(71)2-56-41(79)23-29(47)25(43(81)58-4-17(73)9-65)34(52)38(32(23)50)61-20(76)12-68/h14-18,64-74H,1-13H2,(H,55,78)(H,56,79)(H,57,80)(H,58,81)(H,59,82)(H,60,75)(H,61,76)(H,62,77)
• InChIKey: FRYUIYMBBHQEMG-UHFFFAOYSA-N
• XLogP: -1.81
• TPSA: 475.64 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2179.07
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	20

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-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 59413918) is 3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide is O=C(CO)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CN(CC(O)CNC(=O)c2c(I)c(NC(=O)CO)c(I)c(C(=O)NCC(O)CO)c2I)C(=O)c2c(I)c(NC(=O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c1I.

What is the InChIKey of 3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide?

The InChIKey is FRYUIYMBBHQEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50I9N9O20/c46-28-22(31(49)37(60-19(75)11-67)33(51)24(28)42(80)57-3-16(72)8-64)40(78)55-1-14(70)6-63(45(83)27-30(48)26(44(82)59-5-18(74)10-66)35(53)39(36(27)54)62-21(77)13-69)7-15(71)2-56-41(79)23-29(47)25(43(81)58-4-17(73)9-65)34(52)38(32(23)50)61-20(76)12-68/h14-18,64-74H,1-13H2,(H,55,78)(H,56,79)(H,57,80)(H,58,81)(H,59,82)(H,60,75)(H,61,76)(H,62,77).

What are the key properties of 3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide?

3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 2179.07 g/mol, XLogP of -1.81, 29 rotatable bonds, 19 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 59413918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).