methyl 3-[2-[3,5-bis[2-[(3-methoxy-3-oxopropyl)-methylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl-methylamino]propanoate

C24H42N6O9 — CID 582487

About methyl 3-[2-[3,5-bis[2-[(3-methoxy-3-oxopropyl)-methylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl-methylamino]propanoate

methyl 3-[2-[3,5-bis[2-[(3-methoxy-3-oxopropyl)-methylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl-methylamino]propanoate (PubChem CID 582487) has the molecular formula C24H42N6O9 and a molecular weight of 558.63 g/mol. Its IUPAC name is methyl 3-[2-[3,5-bis[2-[(3-methoxy-3-oxopropyl)-methylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl-methylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[3,5-bis[2-[(3-methoxy-3-oxopropyl)-methylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl-methylamino]propanoate
• PubChem CID: 582487
• Molecular Formula: C24H42N6O9
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.30
• IUPAC Name: methyl 3-[2-[3,5-bis[2-[(3-methoxy-3-oxopropyl)-methylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl-methylamino]propanoate
• SMILES: COC(=O)CCN(C)CCn1c(=O)n(CCN(C)CCC(=O)OC)c(=O)n(CCN(C)CCC(=O)OC)c1=O
• InChI: InChI=1S/C24H42N6O9/c1-25(10-7-19(31)37-4)13-16-28-22(34)29(17-14-26(2)11-8-20(32)38-5)24(36)30(23(28)35)18-15-27(3)12-9-21(33)39-6/h7-18H2,1-6H3
• InChIKey: RVCWYRBYJOUPDO-UHFFFAOYSA-N
• XLogP: -2.34
• TPSA: 154.62 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3,5-bis[2-[(3-methoxy-3-oxopropyl)-methylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl-methylamino]propanoate?

The IUPAC name of methyl 3-[2-[3,5-bis[2-[(3-methoxy-3-oxopropyl)-methylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl-methylamino]propanoate (CID 582487) is methyl 3-[2-[3,5-bis[2-[(3-methoxy-3-oxopropyl)-methylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl-methylamino]propanoate.

What is the SMILES notation for methyl 3-[2-[3,5-bis[2-[(3-methoxy-3-oxopropyl)-methylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl-methylamino]propanoate?

The canonical SMILES for methyl 3-[2-[3,5-bis[2-[(3-methoxy-3-oxopropyl)-methylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl-methylamino]propanoate is COC(=O)CCN(C)CCn1c(=O)n(CCN(C)CCC(=O)OC)c(=O)n(CCN(C)CCC(=O)OC)c1=O.

What is the InChIKey of methyl 3-[2-[3,5-bis[2-[(3-methoxy-3-oxopropyl)-methylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl-methylamino]propanoate?

The InChIKey is RVCWYRBYJOUPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O9/c1-25(10-7-19(31)37-4)13-16-28-22(34)29(17-14-26(2)11-8-20(32)38-5)24(36)30(23(28)35)18-15-27(3)12-9-21(33)39-6/h7-18H2,1-6H3.

What are the key properties of methyl 3-[2-[3,5-bis[2-[(3-methoxy-3-oxopropyl)-methylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl-methylamino]propanoate?

methyl 3-[2-[3,5-bis[2-[(3-methoxy-3-oxopropyl)-methylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl-methylamino]propanoate has a molecular weight of 558.63 g/mol, XLogP of -2.34, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[3,5-bis[2-[(3-methoxy-3-oxopropyl)-methylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl-methylamino]propanoate is sourced from PubChem (CID 582487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).