hexyl (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride

C37H54ClN5O8 — CID 24798758

About hexyl (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride

hexyl (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride (PubChem CID 24798758) has the molecular formula C37H54ClN5O8 and a molecular weight of 732.32 g/mol. Its IUPAC name is hexyl (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride.

Molecular Properties

• Compound Name: hexyl (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride
• PubChem CID: 24798758
• Molecular Formula: C37H54ClN5O8
• Molecular Weight: 732.32 g/mol
• Exact Mass: 731.37
• IUPAC Name: hexyl (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride
• SMILES: CCCCCCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(OC(C)=O)cc1.Cl
• InChI: InChI=1S/C37H53N5O8.ClH/c1-6-7-8-12-19-49-37(48)32(20-24(2)3)42-36(47)31(22-27-13-10-9-11-14-27)41-33(44)23-39-34(45)25(4)40-35(46)30(38)21-28-15-17-29(18-16-28)50-26(5)43;/h9-11,13-18,24-25,30-32H,6-8,12,19-23,38H2,1-5H3,(H,39,45)(H,40,46)(H,41,44)(H,42,47);1H/t25-,30+,31+,32+;/m1./s1
• InChIKey: OUATVXJIEHHGBG-OIGLBVJOSA-N
• XLogP: 2.91
• TPSA: 195.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.32
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexyl (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride?

The IUPAC name of hexyl (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride (CID 24798758) is hexyl (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride.

What is the SMILES notation for hexyl (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride?

The canonical SMILES for hexyl (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride is CCCCCCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(OC(C)=O)cc1.Cl.

What is the InChIKey of hexyl (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride?

The InChIKey is OUATVXJIEHHGBG-OIGLBVJOSA-N. The full InChI is InChI=1S/C37H53N5O8.ClH/c1-6-7-8-12-19-49-37(48)32(20-24(2)3)42-36(47)31(22-27-13-10-9-11-14-27)41-33(44)23-39-34(45)25(4)40-35(46)30(38)21-28-15-17-29(18-16-28)50-26(5)43;/h9-11,13-18,24-25,30-32H,6-8,12,19-23,38H2,1-5H3,(H,39,45)(H,40,46)(H,41,44)(H,42,47);1H/t25-,30+,31+,32+;/m1./s1.

What are the key properties of hexyl (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride?

hexyl (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride has a molecular weight of 732.32 g/mol, XLogP of 2.91, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride is sourced from PubChem (CID 24798758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).