(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid

C39H68N8O8 — CID 24876194

About (2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (PubChem CID 24876194) has the molecular formula C39H68N8O8 and a molecular weight of 777.02 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 24876194
• Molecular Formula: C39H68N8O8
• Molecular Weight: 777.02 g/mol
• Exact Mass: 776.52
• IUPAC Name: (2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C39H68N8O8/c1-7-24(5)32(46-34(49)28(42)13-9-11-19-40)38(53)45-30(21-23(3)4)35(50)44-31(22-26-15-17-27(48)18-16-26)36(51)47-33(25(6)8-2)37(52)43-29(39(54)55)14-10-12-20-41/h15-18,23-25,28-33,48H,7-14,19-22,40-42H2,1-6H3,(H,43,52)(H,44,50)(H,45,53)(H,46,49)(H,47,51)(H,54,55)/t24-,25-,28-,29-,30-,31-,32-,33-/m0/s1
• InChIKey: YYANANSBMXWOTL-WLFMXDJZSA-N
• XLogP: 1.17
• TPSA: 281.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.02
LogP ≤ 5	1.17
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)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (CID 24876194) is (2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The InChIKey is YYANANSBMXWOTL-WLFMXDJZSA-N. The full InChI is InChI=1S/C39H68N8O8/c1-7-24(5)32(46-34(49)28(42)13-9-11-19-40)38(53)45-30(21-23(3)4)35(50)44-31(22-26-15-17-27(48)18-16-26)36(51)47-33(25(6)8-2)37(52)43-29(39(54)55)14-10-12-20-41/h15-18,23-25,28-33,48H,7-14,19-22,40-42H2,1-6H3,(H,43,52)(H,44,50)(H,45,53)(H,46,49)(H,47,51)(H,54,55)/t24-,25-,28-,29-,30-,31-,32-,33-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid has a molecular weight of 777.02 g/mol, XLogP of 1.17, 27 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 24876194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).