2-[3-[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanedioic acid

C23H28N4O11 — CID 78046860

About 2-[3-[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanedioic acid

2-[3-[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanedioic acid (PubChem CID 78046860) has the molecular formula C23H28N4O11 and a molecular weight of 536.49 g/mol. Its IUPAC name is 2-[3-[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[3-[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanedioic acid
• PubChem CID: 78046860
• Molecular Formula: C23H28N4O11
• Molecular Weight: 536.49 g/mol
• Exact Mass: 536.18
• IUPAC Name: 2-[3-[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanedioic acid
• SMILES: Cn1c(=O)n(C(CCCCNC(=O)OCc2ccccc2)C(=O)O)c(=O)n(C(CCC(=O)O)C(=O)O)c1=O
• InChI: InChI=1S/C23H28N4O11/c1-25-21(35)26(23(37)27(22(25)36)16(19(32)33)10-11-17(28)29)15(18(30)31)9-5-6-12-24-20(34)38-13-14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13H2,1H3,(H,24,34)(H,28,29)(H,30,31)(H,32,33)
• InChIKey: PTZVCGVOOPODDZ-UHFFFAOYSA-N
• XLogP: -0.08
• TPSA: 216.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.49
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanedioic acid?

The IUPAC name of 2-[3-[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanedioic acid (CID 78046860) is 2-[3-[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanedioic acid.

What is the SMILES notation for 2-[3-[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanedioic acid?

The canonical SMILES for 2-[3-[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanedioic acid is Cn1c(=O)n(C(CCCCNC(=O)OCc2ccccc2)C(=O)O)c(=O)n(C(CCC(=O)O)C(=O)O)c1=O.

What is the InChIKey of 2-[3-[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanedioic acid?

The InChIKey is PTZVCGVOOPODDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O11/c1-25-21(35)26(23(37)27(22(25)36)16(19(32)33)10-11-17(28)29)15(18(30)31)9-5-6-12-24-20(34)38-13-14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13H2,1H3,(H,24,34)(H,28,29)(H,30,31)(H,32,33).

What are the key properties of 2-[3-[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanedioic acid?

2-[3-[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanedioic acid has a molecular weight of 536.49 g/mol, XLogP of -0.08, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanedioic acid is sourced from PubChem (CID 78046860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).