6-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C34H49N5O8 — CID 73347210

About 6-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

6-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 73347210) has the molecular formula C34H49N5O8 and a molecular weight of 655.79 g/mol. Its IUPAC name is 6-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 73347210
• Molecular Formula: C34H49N5O8
• Molecular Weight: 655.79 g/mol
• Exact Mass: 655.36
• IUPAC Name: 6-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C34H49N5O8/c1-3-22(2)30(39-33(46)26(14-9-10-18-35)37-31(44)25-21-24(40)16-17-28(25)41)34(47)38-27(20-23-12-6-4-7-13-23)32(45)36-19-11-5-8-15-29(42)43/h4,6-7,12-13,16-17,21-22,26-27,30,40-41H,3,5,8-11,14-15,18-20,35H2,1-2H3,(H,36,45)(H,37,44)(H,38,47)(H,39,46)(H,42,43)/t22-,26-,27-,30-/m0/s1
• InChIKey: DWEQQGAXHDFZLF-GCIMQLSOSA-N
• XLogP: 2.34
• TPSA: 220.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.79
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The IUPAC name of 6-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 73347210) is 6-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCC(=O)O.

What is the InChIKey of 6-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The InChIKey is DWEQQGAXHDFZLF-GCIMQLSOSA-N. The full InChI is InChI=1S/C34H49N5O8/c1-3-22(2)30(39-33(46)26(14-9-10-18-35)37-31(44)25-21-24(40)16-17-28(25)41)34(47)38-27(20-23-12-6-4-7-13-23)32(45)36-19-11-5-8-15-29(42)43/h4,6-7,12-13,16-17,21-22,26-27,30,40-41H,3,5,8-11,14-15,18-20,35H2,1-2H3,(H,36,45)(H,37,44)(H,38,47)(H,39,46)(H,42,43)/t22-,26-,27-,30-/m0/s1.

What are the key properties of 6-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

6-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 655.79 g/mol, XLogP of 2.34, 21 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 73347210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).