(3S)-3-amino-4-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-carboxypropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid

C22H32N6O12 — CID 18659520

About (3S)-3-amino-4-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-carboxypropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid

(3S)-3-amino-4-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-carboxypropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid (PubChem CID 18659520) has the molecular formula C22H32N6O12 and a molecular weight of 572.53 g/mol. Its IUPAC name is (3S)-3-amino-4-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-carboxypropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-carboxypropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid
• PubChem CID: 18659520
• Molecular Formula: C22H32N6O12
• Molecular Weight: 572.53 g/mol
• Exact Mass: 572.21
• IUPAC Name: (3S)-3-amino-4-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-carboxypropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid
• SMILES: C[C@H]([C@H](C)N1CC(=O)N(COC(=O)[C@@H](N)CC(=O)O)C(=O)C1)N1CC(=O)N(COC(=O)[C@@H](N)CC(=O)O)C(=O)C1
• InChI: InChI=1S/C22H32N6O12/c1-11(25-5-15(29)27(16(30)6-25)9-39-21(37)13(23)3-19(33)34)12(2)26-7-17(31)28(18(32)8-26)10-40-22(38)14(24)4-20(35)36/h11-14H,3-10,23-24H2,1-2H3,(H,33,34)(H,35,36)/t11-,12+,13-,14-/m0/s1
• InChIKey: NWPRWVIGTCJNOO-CRWXNKLISA-N
• XLogP: -4.29
• TPSA: 260.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.53
LogP ≤ 5	-4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-carboxypropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-carboxypropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid (CID 18659520) is (3S)-3-amino-4-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-carboxypropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-carboxypropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-carboxypropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid is C[C@H]([C@H](C)N1CC(=O)N(COC(=O)[C@@H](N)CC(=O)O)C(=O)C1)N1CC(=O)N(COC(=O)[C@@H](N)CC(=O)O)C(=O)C1.

What is the InChIKey of (3S)-3-amino-4-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-carboxypropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid?

The InChIKey is NWPRWVIGTCJNOO-CRWXNKLISA-N. The full InChI is InChI=1S/C22H32N6O12/c1-11(25-5-15(29)27(16(30)6-25)9-39-21(37)13(23)3-19(33)34)12(2)26-7-17(31)28(18(32)8-26)10-40-22(38)14(24)4-20(35)36/h11-14H,3-10,23-24H2,1-2H3,(H,33,34)(H,35,36)/t11-,12+,13-,14-/m0/s1.

What are the key properties of (3S)-3-amino-4-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-carboxypropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid?

(3S)-3-amino-4-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-carboxypropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 572.53 g/mol, XLogP of -4.29, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-carboxypropanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 18659520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).