[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate

C26H44N6O8 — CID 18659510

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

[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate (PubChem CID 18659510) has the molecular formula C26H44N6O8 and a molecular weight of 568.67 g/mol. Its IUPAC name is [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate.

Molecular Properties

• Compound Name: [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate
• PubChem CID: 18659510
• Molecular Formula: C26H44N6O8
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.32
• IUPAC Name: [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate
• SMILES: CC(C)C[C@H](N)C(=O)OCN1C(=O)CN([C@H](C)[C@H](C)N2CC(=O)N(COC(=O)[C@@H](N)CC(C)C)C(=O)C2)CC1=O
• InChI: InChI=1S/C26H44N6O8/c1-15(2)7-19(27)25(37)39-13-31-21(33)9-29(10-22(31)34)17(5)18(6)30-11-23(35)32(24(36)12-30)14-40-26(38)20(28)8-16(3)4/h15-20H,7-14,27-28H2,1-6H3/t17-,18+,19-,20-/m0/s1
• InChIKey: NFZKAEMRSNJRKR-YRPNKDGESA-N
• XLogP: -1.15
• TPSA: 185.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	-1.15
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-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate?

The IUPAC name of [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate (CID 18659510) is [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate.

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

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

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

The InChIKey is NFZKAEMRSNJRKR-YRPNKDGESA-N. The full InChI is InChI=1S/C26H44N6O8/c1-15(2)7-19(27)25(37)39-13-31-21(33)9-29(10-22(31)34)17(5)18(6)30-11-23(35)32(24(36)12-30)14-40-26(38)20(28)8-16(3)4/h15-20H,7-14,27-28H2,1-6H3/t17-,18+,19-,20-/m0/s1.

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

[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate has a molecular weight of 568.67 g/mol, XLogP of -1.15, 13 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-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 18659510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).