methyl 6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate;hydrate;hydrochloride

C32H54ClN5O8S — CID 70402062

About methyl 6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate;hydrate;hydrochloride

methyl 6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate;hydrate;hydrochloride (PubChem CID 70402062) has the molecular formula C32H54ClN5O8S and a molecular weight of 704.33 g/mol. Its IUPAC name is methyl 6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate;hydrate;hydrochloride.

Molecular Properties

• Compound Name: methyl 6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate;hydrate;hydrochloride
• PubChem CID: 70402062
• Molecular Formula: C32H54ClN5O8S
• Molecular Weight: 704.33 g/mol
• Exact Mass: 703.34
• IUPAC Name: methyl 6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate;hydrate;hydrochloride
• SMILES: COC(=O)CCCCCN(C(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](CC1CCCCC1)C(N)=O.Cl.O
• InChI: InChI=1S/C32H51N5O7S.ClH.H2O/c1-44-29(40)11-7-4-8-17-37(27(30(34)41)20-22-9-5-3-6-10-22)28(39)21-35-32(43)26(16-18-45-2)36-31(42)25(33)19-23-12-14-24(38)15-13-23;;/h12-15,22,25-27,38H,3-11,16-21,33H2,1-2H3,(H2,34,41)(H,35,43)(H,36,42);1H;1H2/t25-,26+,27-;;/m0../s1
• InChIKey: XTQCEIHXUAVZHA-IWVAZBPISA-N
• XLogP: 1.60
• TPSA: 225.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.33
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate;hydrate;hydrochloride?

The IUPAC name of methyl 6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate;hydrate;hydrochloride (CID 70402062) is methyl 6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate;hydrate;hydrochloride.

What is the SMILES notation for methyl 6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate;hydrate;hydrochloride?

The canonical SMILES for methyl 6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate;hydrate;hydrochloride is COC(=O)CCCCCN(C(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](CC1CCCCC1)C(N)=O.Cl.O.

What is the InChIKey of methyl 6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate;hydrate;hydrochloride?

The InChIKey is XTQCEIHXUAVZHA-IWVAZBPISA-N. The full InChI is InChI=1S/C32H51N5O7S.ClH.H2O/c1-44-29(40)11-7-4-8-17-37(27(30(34)41)20-22-9-5-3-6-10-22)28(39)21-35-32(43)26(16-18-45-2)36-31(42)25(33)19-23-12-14-24(38)15-13-23;;/h12-15,22,25-27,38H,3-11,16-21,33H2,1-2H3,(H2,34,41)(H,35,43)(H,36,42);1H;1H2/t25-,26+,27-;;/m0../s1.

What are the key properties of methyl 6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate;hydrate;hydrochloride?

methyl 6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate;hydrate;hydrochloride has a molecular weight of 704.33 g/mol, XLogP of 1.60, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate;hydrate;hydrochloride is sourced from PubChem (CID 70402062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).