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

C24H40N6O8 — CID 18659512

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

[4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 18659512) has the molecular formula C24H40N6O8 and a molecular weight of 540.62 g/mol. Its IUPAC name is [4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 18659512
• Molecular Formula: C24H40N6O8
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.29
• IUPAC Name: [4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate
• SMILES: CC(C)[C@H](N)C(=O)OCN1C(=O)CN([C@H](C)[C@H](C)N2CC(=O)N(COC(=O)[C@@H](N)C(C)C)C(=O)C2)CC1=O
• InChI: InChI=1S/C24H40N6O8/c1-13(2)21(25)23(35)37-11-29-17(31)7-27(8-18(29)32)15(5)16(6)28-9-19(33)30(20(34)10-28)12-38-24(36)22(26)14(3)4/h13-16,21-22H,7-12,25-26H2,1-6H3/t15-,16+,21-,22-/m0/s1
• InChIKey: HIFIWJGKSVVVBS-KFVVBQDRSA-N
• XLogP: -1.93
• TPSA: 185.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	-1.93
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-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 18659512) is [4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate.

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

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

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

The InChIKey is HIFIWJGKSVVVBS-KFVVBQDRSA-N. The full InChI is InChI=1S/C24H40N6O8/c1-13(2)21(25)23(35)37-11-29-17(31)7-27(8-18(29)32)15(5)16(6)28-9-19(33)30(20(34)10-28)12-38-24(36)22(26)14(3)4/h13-16,21-22H,7-12,25-26H2,1-6H3/t15-,16+,21-,22-/m0/s1.

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

[4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 540.62 g/mol, XLogP of -1.93, 11 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-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 18659512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).