1-N-(1,3-dihydroxypropan-2-yl)-5-[[4-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide

C35H45I5N6O16 — CID 130346597

About 1-N-(1,3-dihydroxypropan-2-yl)-5-[[4-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide

1-N-(1,3-dihydroxypropan-2-yl)-5-[[4-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide (PubChem CID 130346597) has the molecular formula C35H45I5N6O16 and a molecular weight of 1440.29 g/mol. Its IUPAC name is 1-N-(1,3-dihydroxypropan-2-yl)-5-[[4-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-(1,3-dihydroxypropan-2-yl)-5-[[4-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide
• PubChem CID: 130346597
• Molecular Formula: C35H45I5N6O16
• Molecular Weight: 1440.29 g/mol
• Exact Mass: 1439.81
• IUPAC Name: 1-N-(1,3-dihydroxypropan-2-yl)-5-[[4-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide
• SMILES: Cc1c(C(=O)NC(CO)CO)c(I)c(C(=O)NCC(O)CO)c(I)c1N(C=O)CC(O)C(O)CN(C=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NC(CO)CO)c1I
• InChI: InChI=1S/C35H45I5N6O16/c1-14-21(34(61)43-15(6-47)7-48)25(36)22(32(59)41-2-17(55)10-51)27(38)30(14)45(12-53)4-19(57)20(58)5-46(13-54)31-28(39)23(33(60)42-3-18(56)11-52)26(37)24(29(31)40)35(62)44-16(8-49)9-50/h12-13,15-20,47-52,55-58H,2-11H2,1H3,(H,41,59)(H,42,60)(H,43,61)(H,44,62)
• InChIKey: NXQWCCGZCQHDFQ-UHFFFAOYSA-N
• XLogP: -3.30
• TPSA: 359.32 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1440.29
LogP ≤ 5	-3.30
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

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 1-N-(1,3-dihydroxypropan-2-yl)-5-[[4-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-(1,3-dihydroxypropan-2-yl)-5-[[4-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide (CID 130346597) is 1-N-(1,3-dihydroxypropan-2-yl)-5-[[4-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-(1,3-dihydroxypropan-2-yl)-5-[[4-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-(1,3-dihydroxypropan-2-yl)-5-[[4-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide is Cc1c(C(=O)NC(CO)CO)c(I)c(C(=O)NCC(O)CO)c(I)c1N(C=O)CC(O)C(O)CN(C=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NC(CO)CO)c1I.

What is the InChIKey of 1-N-(1,3-dihydroxypropan-2-yl)-5-[[4-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide?

The InChIKey is NXQWCCGZCQHDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45I5N6O16/c1-14-21(34(61)43-15(6-47)7-48)25(36)22(32(59)41-2-17(55)10-51)27(38)30(14)45(12-53)4-19(57)20(58)5-46(13-54)31-28(39)23(33(60)42-3-18(56)11-52)26(37)24(29(31)40)35(62)44-16(8-49)9-50/h12-13,15-20,47-52,55-58H,2-11H2,1H3,(H,41,59)(H,42,60)(H,43,61)(H,44,62).

What are the key properties of 1-N-(1,3-dihydroxypropan-2-yl)-5-[[4-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide?

1-N-(1,3-dihydroxypropan-2-yl)-5-[[4-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide has a molecular weight of 1440.29 g/mol, XLogP of -3.30, 25 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(1,3-dihydroxypropan-2-yl)-5-[[4-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 130346597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).