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

C31H34I6N6O12 — CID 25261191

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

1-N-(2,3-dihydroxypropyl)-3-N-[1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]piperidin-4-yl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 25261191) has the molecular formula C31H34I6N6O12 and a molecular weight of 1444.07 g/mol. Its IUPAC name is 1-N-(2,3-dihydroxypropyl)-3-N-[1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]piperidin-4-yl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-(2,3-dihydroxypropyl)-3-N-[1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]piperidin-4-yl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 25261191
• Molecular Formula: C31H34I6N6O12
• Molecular Weight: 1444.07 g/mol
• Exact Mass: 1443.65
• IUPAC Name: 1-N-(2,3-dihydroxypropyl)-3-N-[1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]piperidin-4-yl]-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)NC2CCN(C(=O)c3c(I)c(NC(=O)CO)c(I)c(C(=O)NCC(O)CO)c3I)CC2)c1I
• InChI: InChI=1S/C31H34I6N6O12/c32-20-16(28(52)38-5-12(48)7-44)22(34)26(41-14(50)9-46)24(36)18(20)30(54)40-11-1-3-43(4-2-11)31(55)19-21(33)17(29(53)39-6-13(49)8-45)23(35)27(25(19)37)42-15(51)10-47/h11-13,44-49H,1-10H2,(H,38,52)(H,39,53)(H,40,54)(H,41,50)(H,42,51)
• InChIKey: GNQYEPPDSODTLG-UHFFFAOYSA-N
• XLogP: 0.38
• TPSA: 287.19 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1444.07
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 1-N-(2,3-dihydroxypropyl)-3-N-[1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]piperidin-4-yl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 25261191) is 1-N-(2,3-dihydroxypropyl)-3-N-[1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]piperidin-4-yl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-(2,3-dihydroxypropyl)-3-N-[1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]piperidin-4-yl]-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)NC2CCN(C(=O)c3c(I)c(NC(=O)CO)c(I)c(C(=O)NCC(O)CO)c3I)CC2)c1I.

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

The InChIKey is GNQYEPPDSODTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34I6N6O12/c32-20-16(28(52)38-5-12(48)7-44)22(34)26(41-14(50)9-46)24(36)18(20)30(54)40-11-1-3-43(4-2-11)31(55)19-21(33)17(29(53)39-6-13(49)8-45)23(35)27(25(19)37)42-15(51)10-47/h11-13,44-49H,1-10H2,(H,38,52)(H,39,53)(H,40,54)(H,41,50)(H,42,51).

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

1-N-(2,3-dihydroxypropyl)-3-N-[1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]piperidin-4-yl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 1444.07 g/mol, XLogP of 0.38, 15 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(2,3-dihydroxypropyl)-3-N-[1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]piperidin-4-yl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 25261191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).