[4-[(2S,3R)-3-[4-[[(2S)-2-aminopropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-aminopropanoate

C20H32N6O8 — CID 18659514

About [4-[(2S,3R)-3-[4-[[(2S)-2-aminopropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-aminopropanoate

[4-[(2S,3R)-3-[4-[[(2S)-2-aminopropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-aminopropanoate (PubChem CID 18659514) has the molecular formula C20H32N6O8 and a molecular weight of 484.51 g/mol. Its IUPAC name is [4-[(2S,3R)-3-[4-[[(2S)-2-aminopropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-aminopropanoate.

Molecular Properties

• Compound Name: [4-[(2S,3R)-3-[4-[[(2S)-2-aminopropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-aminopropanoate
• PubChem CID: 18659514
• Molecular Formula: C20H32N6O8
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.23
• IUPAC Name: [4-[(2S,3R)-3-[4-[[(2S)-2-aminopropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-aminopropanoate
• SMILES: C[C@H](N)C(=O)OCN1C(=O)CN([C@H](C)[C@H](C)N2CC(=O)N(COC(=O)[C@H](C)N)C(=O)C2)CC1=O
• InChI: InChI=1S/C20H32N6O8/c1-11(21)19(31)33-9-25-15(27)5-23(6-16(25)28)13(3)14(4)24-7-17(29)26(18(30)8-24)10-34-20(32)12(2)22/h11-14H,5-10,21-22H2,1-4H3/t11-,12-,13-,14+/m0/s1
• InChIKey: QXGUDQRWZXVWJT-XDQVBPFNSA-N
• XLogP: -3.20
• TPSA: 185.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	-3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R)-3-[4-[[(2S)-2-aminopropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-aminopropanoate?

The IUPAC name of [4-[(2S,3R)-3-[4-[[(2S)-2-aminopropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-aminopropanoate (CID 18659514) is [4-[(2S,3R)-3-[4-[[(2S)-2-aminopropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-aminopropanoate.

What is the SMILES notation for [4-[(2S,3R)-3-[4-[[(2S)-2-aminopropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-aminopropanoate?

The canonical SMILES for [4-[(2S,3R)-3-[4-[[(2S)-2-aminopropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-aminopropanoate is C[C@H](N)C(=O)OCN1C(=O)CN([C@H](C)[C@H](C)N2CC(=O)N(COC(=O)[C@H](C)N)C(=O)C2)CC1=O.

What is the InChIKey of [4-[(2S,3R)-3-[4-[[(2S)-2-aminopropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-aminopropanoate?

The InChIKey is QXGUDQRWZXVWJT-XDQVBPFNSA-N. The full InChI is InChI=1S/C20H32N6O8/c1-11(21)19(31)33-9-25-15(27)5-23(6-16(25)28)13(3)14(4)24-7-17(29)26(18(30)8-24)10-34-20(32)12(2)22/h11-14H,5-10,21-22H2,1-4H3/t11-,12-,13-,14+/m0/s1.

What are the key properties of [4-[(2S,3R)-3-[4-[[(2S)-2-aminopropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-aminopropanoate?

[4-[(2S,3R)-3-[4-[[(2S)-2-aminopropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-aminopropanoate has a molecular weight of 484.51 g/mol, XLogP of -3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,3R)-3-[4-[[(2S)-2-aminopropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-aminopropanoate is sourced from PubChem (CID 18659514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).