(3S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxo-5-sulfanylpentanoic acid

C26H38N4O8S — CID 134159779

About (3S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxo-5-sulfanylpentanoic acid

(3S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxo-5-sulfanylpentanoic acid (PubChem CID 134159779) has the molecular formula C26H38N4O8S and a molecular weight of 566.68 g/mol. Its IUPAC name is (3S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxo-5-sulfanylpentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxo-5-sulfanylpentanoic acid
• PubChem CID: 134159779
• Molecular Formula: C26H38N4O8S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.24
• IUPAC Name: (3S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxo-5-sulfanylpentanoic acid
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CS)[C@@H](C)O
• InChI: InChI=1S/C26H38N4O8S/c1-14(2)10-19(29-24(36)20(27-16(4)32)11-17-8-6-5-7-9-17)25(37)30-23(15(3)31)26(38)28-18(12-22(34)35)21(33)13-39/h5-9,14-15,18-20,23,31,39H,10-13H2,1-4H3,(H,27,32)(H,28,38)(H,29,36)(H,30,37)(H,34,35)/t15-,18+,19+,20+,23+/m1/s1
• InChIKey: GXCVYOUQCXRYDI-WPUDHWPRSA-N
• XLogP: -0.41
• TPSA: 191.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxo-5-sulfanylpentanoic acid?

The IUPAC name of (3S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxo-5-sulfanylpentanoic acid (CID 134159779) is (3S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxo-5-sulfanylpentanoic acid.

What is the SMILES notation for (3S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxo-5-sulfanylpentanoic acid?

The canonical SMILES for (3S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxo-5-sulfanylpentanoic acid is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CS)[C@@H](C)O.

What is the InChIKey of (3S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxo-5-sulfanylpentanoic acid?

The InChIKey is GXCVYOUQCXRYDI-WPUDHWPRSA-N. The full InChI is InChI=1S/C26H38N4O8S/c1-14(2)10-19(29-24(36)20(27-16(4)32)11-17-8-6-5-7-9-17)25(37)30-23(15(3)31)26(38)28-18(12-22(34)35)21(33)13-39/h5-9,14-15,18-20,23,31,39H,10-13H2,1-4H3,(H,27,32)(H,28,38)(H,29,36)(H,30,37)(H,34,35)/t15-,18+,19+,20+,23+/m1/s1.

What are the key properties of (3S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxo-5-sulfanylpentanoic acid?

(3S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxo-5-sulfanylpentanoic acid has a molecular weight of 566.68 g/mol, XLogP of -0.41, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxo-5-sulfanylpentanoic acid is sourced from PubChem (CID 134159779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).