(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

C34H56N8O9 — CID 134827182

About (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 134827182) has the molecular formula C34H56N8O9 and a molecular weight of 720.87 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 134827182
• Molecular Formula: C34H56N8O9
• Molecular Weight: 720.87 g/mol
• Exact Mass: 720.42
• IUPAC Name: (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C34H56N8O9/c1-19(2)15-24(38-27(45)18-37-26(44)17-36)32(48)41-28(20(3)4)33(49)40-25(16-22-11-7-6-8-12-22)31(47)39-23(13-9-10-14-35)30(46)42-29(21(5)43)34(50)51/h6-8,11-12,19-21,23-25,28-29,43H,9-10,13-18,35-36H2,1-5H3,(H,37,44)(H,38,45)(H,39,47)(H,40,49)(H,41,48)(H,42,46)(H,50,51)/t21-,23+,24+,25+,28+,29+/m1/s1
• InChIKey: LHHKZKSFAGOOOR-TVNRDORLSA-N
• XLogP: -1.98
• TPSA: 284.17 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.87
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid (CID 134827182) is (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C.

What is the InChIKey of (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is LHHKZKSFAGOOOR-TVNRDORLSA-N. The full InChI is InChI=1S/C34H56N8O9/c1-19(2)15-24(38-27(45)18-37-26(44)17-36)32(48)41-28(20(3)4)33(49)40-25(16-22-11-7-6-8-12-22)31(47)39-23(13-9-10-14-35)30(46)42-29(21(5)43)34(50)51/h6-8,11-12,19-21,23-25,28-29,43H,9-10,13-18,35-36H2,1-5H3,(H,37,44)(H,38,45)(H,39,47)(H,40,49)(H,41,48)(H,42,46)(H,50,51)/t21-,23+,24+,25+,28+,29+/m1/s1.

What are the key properties of (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 720.87 g/mol, XLogP of -1.98, 23 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 134827182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).