1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,5,6-tetramethylanilino]-2,3-dihydroxybutyl]-methylamino]-2,4,6-trimethylbenzene-1,3-dicarboxamide

C37H57N5O12 — CID 143743866

About 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,5,6-tetramethylanilino]-2,3-dihydroxybutyl]-methylamino]-2,4,6-trimethylbenzene-1,3-dicarboxamide

1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,5,6-tetramethylanilino]-2,3-dihydroxybutyl]-methylamino]-2,4,6-trimethylbenzene-1,3-dicarboxamide (PubChem CID 143743866) has the molecular formula C37H57N5O12 and a molecular weight of 763.89 g/mol. Its IUPAC name is 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,5,6-tetramethylanilino]-2,3-dihydroxybutyl]-methylamino]-2,4,6-trimethylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,5,6-tetramethylanilino]-2,3-dihydroxybutyl]-methylamino]-2,4,6-trimethylbenzene-1,3-dicarboxamide
• PubChem CID: 143743866
• Molecular Formula: C37H57N5O12
• Molecular Weight: 763.89 g/mol
• Exact Mass: 763.40
• IUPAC Name: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,5,6-tetramethylanilino]-2,3-dihydroxybutyl]-methylamino]-2,4,6-trimethylbenzene-1,3-dicarboxamide
• SMILES: Cc1c(C)c(C(=O)NCC(O)CO)c(C)c(N(C=O)CC(O)C(O)CN(C)c2c(C)c(C(=O)NCC(O)CO)c(C)c(C(=O)NCC(O)CO)c2C)c1C
• InChI: InChI=1S/C37H57N5O12/c1-18-19(2)30(35(52)38-9-25(47)14-43)24(7)34(20(18)3)42(17-46)13-29(51)28(50)12-41(8)33-22(5)31(36(53)39-10-26(48)15-44)21(4)32(23(33)6)37(54)40-11-27(49)16-45/h17,25-29,43-45,47-51H,9-16H2,1-8H3,(H,38,52)(H,39,53)(H,40,54)
• InChIKey: AEMDZZLFEBNJKA-UHFFFAOYSA-N
• XLogP: -2.08
• TPSA: 272.69 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.89
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,5,6-tetramethylanilino]-2,3-dihydroxybutyl]-methylamino]-2,4,6-trimethylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,5,6-tetramethylanilino]-2,3-dihydroxybutyl]-methylamino]-2,4,6-trimethylbenzene-1,3-dicarboxamide (CID 143743866) is 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,5,6-tetramethylanilino]-2,3-dihydroxybutyl]-methylamino]-2,4,6-trimethylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,5,6-tetramethylanilino]-2,3-dihydroxybutyl]-methylamino]-2,4,6-trimethylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,5,6-tetramethylanilino]-2,3-dihydroxybutyl]-methylamino]-2,4,6-trimethylbenzene-1,3-dicarboxamide is Cc1c(C)c(C(=O)NCC(O)CO)c(C)c(N(C=O)CC(O)C(O)CN(C)c2c(C)c(C(=O)NCC(O)CO)c(C)c(C(=O)NCC(O)CO)c2C)c1C.

What is the InChIKey of 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,5,6-tetramethylanilino]-2,3-dihydroxybutyl]-methylamino]-2,4,6-trimethylbenzene-1,3-dicarboxamide?

The InChIKey is AEMDZZLFEBNJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57N5O12/c1-18-19(2)30(35(52)38-9-25(47)14-43)24(7)34(20(18)3)42(17-46)13-29(51)28(50)12-41(8)33-22(5)31(36(53)39-10-26(48)15-44)21(4)32(23(33)6)37(54)40-11-27(49)16-45/h17,25-29,43-45,47-51H,9-16H2,1-8H3,(H,38,52)(H,39,53)(H,40,54).

What are the key properties of 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,5,6-tetramethylanilino]-2,3-dihydroxybutyl]-methylamino]-2,4,6-trimethylbenzene-1,3-dicarboxamide?

1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,5,6-tetramethylanilino]-2,3-dihydroxybutyl]-methylamino]-2,4,6-trimethylbenzene-1,3-dicarboxamide has a molecular weight of 763.89 g/mol, XLogP of -2.08, 20 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,5,6-tetramethylanilino]-2,3-dihydroxybutyl]-methylamino]-2,4,6-trimethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 143743866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).