(2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

C24H38N6O6S2 — CID 88726591

About (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 88726591) has the molecular formula C24H38N6O6S2 and a molecular weight of 570.74 g/mol. Its IUPAC name is (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 88726591
• Molecular Formula: C24H38N6O6S2
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.23
• IUPAC Name: (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
• SMILES: C[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C24H38N6O6S2/c1-14(27-21(32)16(26)12-37)20(31)30-19(13-38)23(34)28-17(9-5-6-10-25)22(33)29-18(24(35)36)11-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,37-38H,5-6,9-13,25-26H2,1H3,(H,27,32)(H,28,34)(H,29,33)(H,30,31)(H,35,36)/t14-,16-,17+,18-,19-/m0/s1
• InChIKey: MHVSNYYPBBNDTH-UJCHZGTJSA-N
• XLogP: -1.41
• TPSA: 205.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (CID 88726591) is (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is C[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is MHVSNYYPBBNDTH-UJCHZGTJSA-N. The full InChI is InChI=1S/C24H38N6O6S2/c1-14(27-21(32)16(26)12-37)20(31)30-19(13-38)23(34)28-17(9-5-6-10-25)22(33)29-18(24(35)36)11-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,37-38H,5-6,9-13,25-26H2,1H3,(H,27,32)(H,28,34)(H,29,33)(H,30,31)(H,35,36)/t14-,16-,17+,18-,19-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 570.74 g/mol, XLogP of -1.41, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 88726591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).