(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminohept-6-enoyl]amino]hexanoyl]amino]hexanoyl]amino]-2-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

C40H68N8O8 — CID 167088095

About (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminohept-6-enoyl]amino]hexanoyl]amino]hexanoyl]amino]-2-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminohept-6-enoyl]amino]hexanoyl]amino]hexanoyl]amino]-2-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 167088095) has the molecular formula C40H68N8O8 and a molecular weight of 789.03 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminohept-6-enoyl]amino]hexanoyl]amino]hexanoyl]amino]-2-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminohept-6-enoyl]amino]hexanoyl]amino]hexanoyl]amino]-2-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 167088095
• Molecular Formula: C40H68N8O8
• Molecular Weight: 789.03 g/mol
• Exact Mass: 788.52
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminohept-6-enoyl]amino]hexanoyl]amino]hexanoyl]amino]-2-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
• SMILES: C=CCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(CCC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C40H68N8O8/c1-6-8-9-14-29(43)34(50)44-30(15-10-12-22-41)35(51)45-31(16-11-13-23-42)37(53)48-40(5,21-7-2)39(56)47-32(25-27-17-19-28(49)20-18-27)36(52)46-33(38(54)55)24-26(3)4/h6,17-20,26,29-33,49H,1,7-16,21-25,41-43H2,2-5H3,(H,44,50)(H,45,51)(H,46,52)(H,47,56)(H,48,53)(H,54,55)/t29-,30-,31-,32-,33-,40?/m0/s1
• InChIKey: FLEVBQKUCARDPZ-GWGXLTJRSA-N
• XLogP: 1.62
• TPSA: 281.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.03
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminohept-6-enoyl]amino]hexanoyl]amino]hexanoyl]amino]-2-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminohept-6-enoyl]amino]hexanoyl]amino]hexanoyl]amino]-2-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (CID 167088095) is (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminohept-6-enoyl]amino]hexanoyl]amino]hexanoyl]amino]-2-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminohept-6-enoyl]amino]hexanoyl]amino]hexanoyl]amino]-2-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminohept-6-enoyl]amino]hexanoyl]amino]hexanoyl]amino]-2-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid is C=CCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(CCC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminohept-6-enoyl]amino]hexanoyl]amino]hexanoyl]amino]-2-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is FLEVBQKUCARDPZ-GWGXLTJRSA-N. The full InChI is InChI=1S/C40H68N8O8/c1-6-8-9-14-29(43)34(50)44-30(15-10-12-22-41)35(51)45-31(16-11-13-23-42)37(53)48-40(5,21-7-2)39(56)47-32(25-27-17-19-28(49)20-18-27)36(52)46-33(38(54)55)24-26(3)4/h6,17-20,26,29-33,49H,1,7-16,21-25,41-43H2,2-5H3,(H,44,50)(H,45,51)(H,46,52)(H,47,56)(H,48,53)(H,54,55)/t29-,30-,31-,32-,33-,40?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminohept-6-enoyl]amino]hexanoyl]amino]hexanoyl]amino]-2-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminohept-6-enoyl]amino]hexanoyl]amino]hexanoyl]amino]-2-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 789.03 g/mol, XLogP of 1.62, 29 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminohept-6-enoyl]amino]hexanoyl]amino]hexanoyl]amino]-2-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 167088095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).