[(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-2-oxo-4-phenylbutyl] 4-aminobutanoate;hydrochloride

C32H46ClN5O7S — CID 22819176

About [(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-2-oxo-4-phenylbutyl] 4-aminobutanoate;hydrochloride

[(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-2-oxo-4-phenylbutyl] 4-aminobutanoate;hydrochloride (PubChem CID 22819176) has the molecular formula C32H46ClN5O7S and a molecular weight of 680.27 g/mol. Its IUPAC name is [(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-2-oxo-4-phenylbutyl] 4-aminobutanoate;hydrochloride.

Molecular Properties

• Compound Name: [(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-2-oxo-4-phenylbutyl] 4-aminobutanoate;hydrochloride
• PubChem CID: 22819176
• Molecular Formula: C32H46ClN5O7S
• Molecular Weight: 680.27 g/mol
• Exact Mass: 679.28
• IUPAC Name: [(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-2-oxo-4-phenylbutyl] 4-aminobutanoate;hydrochloride
• SMILES: CSCC[C@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)COC(=O)CCCN.Cl
• InChI: InChI=1S/C32H45N5O7S.ClH/c1-20-14-23(38)15-21(2)24(20)17-25(34)31(42)37-26(11-13-45-3)32(43)35-18-29(40)36-27(16-22-8-5-4-6-9-22)28(39)19-44-30(41)10-7-12-33;/h4-6,8-9,14-15,25-27,38H,7,10-13,16-19,33-34H2,1-3H3,(H,35,43)(H,36,40)(H,37,42);1H/t25-,26-,27-;/m0./s1
• InChIKey: RTFPFUAPVCACDS-JCVJZEPNSA-N
• XLogP: 1.23
• TPSA: 202.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.27
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-2-oxo-4-phenylbutyl] 4-aminobutanoate;hydrochloride?

The IUPAC name of [(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-2-oxo-4-phenylbutyl] 4-aminobutanoate;hydrochloride (CID 22819176) is [(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-2-oxo-4-phenylbutyl] 4-aminobutanoate;hydrochloride.

What is the SMILES notation for [(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-2-oxo-4-phenylbutyl] 4-aminobutanoate;hydrochloride?

The canonical SMILES for [(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-2-oxo-4-phenylbutyl] 4-aminobutanoate;hydrochloride is CSCC[C@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)COC(=O)CCCN.Cl.

What is the InChIKey of [(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-2-oxo-4-phenylbutyl] 4-aminobutanoate;hydrochloride?

The InChIKey is RTFPFUAPVCACDS-JCVJZEPNSA-N. The full InChI is InChI=1S/C32H45N5O7S.ClH/c1-20-14-23(38)15-21(2)24(20)17-25(34)31(42)37-26(11-13-45-3)32(43)35-18-29(40)36-27(16-22-8-5-4-6-9-22)28(39)19-44-30(41)10-7-12-33;/h4-6,8-9,14-15,25-27,38H,7,10-13,16-19,33-34H2,1-3H3,(H,35,43)(H,36,40)(H,37,42);1H/t25-,26-,27-;/m0./s1.

What are the key properties of [(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-2-oxo-4-phenylbutyl] 4-aminobutanoate;hydrochloride?

[(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-2-oxo-4-phenylbutyl] 4-aminobutanoate;hydrochloride has a molecular weight of 680.27 g/mol, XLogP of 1.23, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-2-oxo-4-phenylbutyl] 4-aminobutanoate;hydrochloride is sourced from PubChem (CID 22819176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).