methyl 5-amino-2-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[(2S)-2-amino-3-phenylpropanoyl]adamantane-2-carboxylate;hydrochloride

C37H50ClN5O7S — CID 161370957

About methyl 5-amino-2-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[(2S)-2-amino-3-phenylpropanoyl]adamantane-2-carboxylate;hydrochloride

methyl 5-amino-2-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[(2S)-2-amino-3-phenylpropanoyl]adamantane-2-carboxylate;hydrochloride (PubChem CID 161370957) has the molecular formula C37H50ClN5O7S and a molecular weight of 744.36 g/mol. Its IUPAC name is methyl 5-amino-2-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[(2S)-2-amino-3-phenylpropanoyl]adamantane-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: methyl 5-amino-2-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[(2S)-2-amino-3-phenylpropanoyl]adamantane-2-carboxylate;hydrochloride
• PubChem CID: 161370957
• Molecular Formula: C37H50ClN5O7S
• Molecular Weight: 744.36 g/mol
• Exact Mass: 743.31
• IUPAC Name: methyl 5-amino-2-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[(2S)-2-amino-3-phenylpropanoyl]adamantane-2-carboxylate;hydrochloride
• SMILES: COC(=O)C1(C(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C2CC3CC(N)(C2)CC1(C(=O)[C@@H](N)Cc1ccccc1)C3.Cl
• InChI: InChI=1S/C37H49N5O7S.ClH/c1-49-34(48)37(25-14-24-17-35(40,19-25)21-36(37,18-24)31(45)27(38)15-22-6-4-3-5-7-22)30(44)20-41-33(47)29(12-13-50-2)42-32(46)28(39)16-23-8-10-26(43)11-9-23;/h3-11,24-25,27-29,43H,12-21,38-40H2,1-2H3,(H,41,47)(H,42,46);1H/t24?,25?,27-,28-,29+,35?,36?,37?;/m0./s1
• InChIKey: VQLIUHOHPSKCLO-WANKRKOJSA-N
• XLogP: 1.81
• TPSA: 216.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.36
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[(2S)-2-amino-3-phenylpropanoyl]adamantane-2-carboxylate;hydrochloride?

The IUPAC name of methyl 5-amino-2-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[(2S)-2-amino-3-phenylpropanoyl]adamantane-2-carboxylate;hydrochloride (CID 161370957) is methyl 5-amino-2-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[(2S)-2-amino-3-phenylpropanoyl]adamantane-2-carboxylate;hydrochloride.

What is the SMILES notation for methyl 5-amino-2-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[(2S)-2-amino-3-phenylpropanoyl]adamantane-2-carboxylate;hydrochloride?

The canonical SMILES for methyl 5-amino-2-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[(2S)-2-amino-3-phenylpropanoyl]adamantane-2-carboxylate;hydrochloride is COC(=O)C1(C(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C2CC3CC(N)(C2)CC1(C(=O)[C@@H](N)Cc1ccccc1)C3.Cl.

What is the InChIKey of methyl 5-amino-2-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[(2S)-2-amino-3-phenylpropanoyl]adamantane-2-carboxylate;hydrochloride?

The InChIKey is VQLIUHOHPSKCLO-WANKRKOJSA-N. The full InChI is InChI=1S/C37H49N5O7S.ClH/c1-49-34(48)37(25-14-24-17-35(40,19-25)21-36(37,18-24)31(45)27(38)15-22-6-4-3-5-7-22)30(44)20-41-33(47)29(12-13-50-2)42-32(46)28(39)16-23-8-10-26(43)11-9-23;/h3-11,24-25,27-29,43H,12-21,38-40H2,1-2H3,(H,41,47)(H,42,46);1H/t24?,25?,27-,28-,29+,35?,36?,37?;/m0./s1.

What are the key properties of methyl 5-amino-2-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[(2S)-2-amino-3-phenylpropanoyl]adamantane-2-carboxylate;hydrochloride?

methyl 5-amino-2-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[(2S)-2-amino-3-phenylpropanoyl]adamantane-2-carboxylate;hydrochloride has a molecular weight of 744.36 g/mol, XLogP of 1.81, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-amino-2-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[(2S)-2-amino-3-phenylpropanoyl]adamantane-2-carboxylate;hydrochloride is sourced from PubChem (CID 161370957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).