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

C34H42I6N6O15 — CID 154194777

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

5-[[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-3-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 154194777) has the molecular formula C34H42I6N6O15 and a molecular weight of 1536.16 g/mol. Its IUPAC name is 5-[[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-3-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-3-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 154194777
• Molecular Formula: C34H42I6N6O15
• Molecular Weight: 1536.16 g/mol
• Exact Mass: 1535.70
• IUPAC Name: 5-[[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-3-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: CC(=O)N(CC(O)CN(C=O)c1c(I)c(C(N)=O)c(I)c(C(=O)N(CC(O)CO)CC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
• InChI: InChI=1S/C34H42I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-2-14(53)8-47)24(36)21(27(30)39)33(60)43-3-15(54)9-48)7-16(55)4-45(12-51)29-25(37)19(31(41)58)23(35)22(28(29)40)34(61)44(5-17(56)10-49)6-18(57)11-50/h12,14-18,47-50,53-57H,2-11H2,1H3,(H2,41,58)(H,42,59)(H,43,60)
• InChIKey: NRPNAQGLBOPQFD-UHFFFAOYSA-N
• XLogP: -1.90
• TPSA: 344.29 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1536.16
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-3-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 154194777) is 5-[[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-3-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

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

The canonical SMILES for 5-[[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-3-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is CC(=O)N(CC(O)CN(C=O)c1c(I)c(C(N)=O)c(I)c(C(=O)N(CC(O)CO)CC(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-[[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-3-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The InChIKey is NRPNAQGLBOPQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-2-14(53)8-47)24(36)21(27(30)39)33(60)43-3-15(54)9-48)7-16(55)4-45(12-51)29-25(37)19(31(41)58)23(35)22(28(29)40)34(61)44(5-17(56)10-49)6-18(57)11-50/h12,14-18,47-50,53-57H,2-11H2,1H3,(H2,41,58)(H,42,59)(H,43,60).

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

5-[[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-3-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 1536.16 g/mol, XLogP of -1.90, 23 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-formylamino]-3-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 154194777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).