5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide

C32H39I5N6O14 — CID 138724374

About 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide

5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide (PubChem CID 138724374) has the molecular formula C32H39I5N6O14 and a molecular weight of 1366.21 g/mol. Its IUPAC name is 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide
• PubChem CID: 138724374
• Molecular Formula: C32H39I5N6O14
• Molecular Weight: 1366.21 g/mol
• Exact Mass: 1365.77
• IUPAC Name: 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide
• SMILES: Cc1c(C(N)=O)c(I)c(C(=O)NCC(O)CO)c(I)c1N(CC(O)CO)C(=O)CC(=O)N(CC(O)CO)c1c(I)c(C(N)=O)c(I)c(C(=O)NCC(O)CO)c1I
• InChI: InChI=1S/C32H39I5N6O14/c1-11-18(29(38)54)22(33)20(31(56)40-3-12(48)7-44)25(36)27(11)42(5-14(50)9-46)16(52)2-17(53)43(6-15(51)10-47)28-24(35)19(30(39)55)23(34)21(26(28)37)32(57)41-4-13(49)8-45/h12-15,44-51H,2-10H2,1H3,(H2,38,54)(H2,39,55)(H,40,56)(H,41,57)
• InChIKey: WGQMHVQCBWYFRX-UHFFFAOYSA-N
• XLogP: -2.16
• TPSA: 346.84 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.21
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide?

The IUPAC name of 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide (CID 138724374) is 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide?

The canonical SMILES for 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide is Cc1c(C(N)=O)c(I)c(C(=O)NCC(O)CO)c(I)c1N(CC(O)CO)C(=O)CC(=O)N(CC(O)CO)c1c(I)c(C(N)=O)c(I)c(C(=O)NCC(O)CO)c1I.

What is the InChIKey of 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide?

The InChIKey is WGQMHVQCBWYFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39I5N6O14/c1-11-18(29(38)54)22(33)20(31(56)40-3-12(48)7-44)25(36)27(11)42(5-14(50)9-46)16(52)2-17(53)43(6-15(51)10-47)28-24(35)19(30(39)55)23(34)21(26(28)37)32(57)41-4-13(49)8-45/h12-15,44-51H,2-10H2,1H3,(H2,38,54)(H2,39,55)(H,40,56)(H,41,57).

What are the key properties of 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide?

5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide has a molecular weight of 1366.21 g/mol, XLogP of -2.16, 20 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 138724374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).