(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;hydrochloride

C22H33ClN6O12 — CID 18659519

IUPAC(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;hydrochloride
SMILESC[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.Cl
InChIInChI=1S/C22H32N6O12.ClH/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);1H/t11-,12+,13-,14-;/m0./s1
InChIKeyVAQMETAUYIJPKT-ZSXHZBOUSA-N
MW608.99 g/mol
LogP-3.87
Rot. Bonds13

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;hydrochloride

(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;hydrochloride (PubChem CID 18659519) has the molecular formula C22H33ClN6O12 and a molecular weight of 608.99 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;hydrochloride.

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;hydrochloride
PubChem CID18659519
Molecular FormulaC22H33ClN6O12
Molecular Weight608.99 g/mol
Exact Mass608.18
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;hydrochloride
SMILESC[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.Cl
InChIInChI=1S/C22H32N6O12.ClH/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);1H/t11-,12+,13-,14-;/m0./s1
InChIKeyVAQMETAUYIJPKT-ZSXHZBOUSA-N
XLogP-3.87
TPSA260.48 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.99
LogP ≤ 5-3.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (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;hydrochloride with MolForge

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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;hydrochloride?
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;hydrochloride (CID 18659519) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride 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.Cl.
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;hydrochloride?
The InChIKey is VAQMETAUYIJPKT-ZSXHZBOUSA-N. The full InChI is InChI=1S/C22H32N6O12.ClH/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);1H/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;hydrochloride?
(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;hydrochloride has a molecular weight of 608.99 g/mol, XLogP of -3.87, 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;hydrochloride is sourced from PubChem (CID 18659519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).