5-[acetyl-[3-[N-acetyl-3-[[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]carbamoyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

C38H50I6N6O17 — CID 58121363

About 5-[acetyl-[3-[N-acetyl-3-[[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]carbamoyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

5-[acetyl-[3-[N-acetyl-3-[[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]carbamoyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 58121363) has the molecular formula C38H50I6N6O17 and a molecular weight of 1624.27 g/mol. Its IUPAC name is 5-[acetyl-[3-[N-acetyl-3-[[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]carbamoyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[acetyl-[3-[N-acetyl-3-[[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]carbamoyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 58121363
• Molecular Formula: C38H50I6N6O17
• Molecular Weight: 1624.27 g/mol
• Exact Mass: 1623.75
• IUPAC Name: 5-[acetyl-[3-[N-acetyl-3-[[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]carbamoyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)COCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
• InChI: InChI=1S/C38H50I6N6O17/c1-15(55)49(33-29(41)23(35(63)45-3-17(57)9-51)27(39)24(30(33)42)36(64)46-4-18(58)10-52)7-21(61)8-50(16(2)56)34-31(43)25(37(65)47-5-19(59)11-53)28(40)26(32(34)44)38(66)48-6-20(60)13-67-14-22(62)12-54/h17-22,51-54,57-62H,3-14H2,1-2H3,(H,45,63)(H,46,64)(H,47,65)(H,48,66)
• InChIKey: NIKUUQYPLHCYHZ-UHFFFAOYSA-N
• XLogP: -2.21
• TPSA: 368.55 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1624.27
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[acetyl-[3-[N-acetyl-3-[[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]carbamoyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The IUPAC name of 5-[acetyl-[3-[N-acetyl-3-[[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]carbamoyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 58121363) is 5-[acetyl-[3-[N-acetyl-3-[[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]carbamoyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[acetyl-[3-[N-acetyl-3-[[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]carbamoyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The canonical SMILES for 5-[acetyl-[3-[N-acetyl-3-[[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]carbamoyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)COCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I.

What is the InChIKey of 5-[acetyl-[3-[N-acetyl-3-[[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]carbamoyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The InChIKey is NIKUUQYPLHCYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50I6N6O17/c1-15(55)49(33-29(41)23(35(63)45-3-17(57)9-51)27(39)24(30(33)42)36(64)46-4-18(58)10-52)7-21(61)8-50(16(2)56)34-31(43)25(37(65)47-5-19(59)11-53)28(40)26(32(34)44)38(66)48-6-20(60)13-67-14-22(62)12-54/h17-22,51-54,57-62H,3-14H2,1-2H3,(H,45,63)(H,46,64)(H,47,65)(H,48,66).

What are the key properties of 5-[acetyl-[3-[N-acetyl-3-[[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]carbamoyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

5-[acetyl-[3-[N-acetyl-3-[[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]carbamoyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 1624.27 g/mol, XLogP of -2.21, 26 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[acetyl-[3-[N-acetyl-3-[[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]carbamoyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 58121363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).