(2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid

C25H45N7O10S2 — CID 156905826

About (2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 156905826) has the molecular formula C25H45N7O10S2 and a molecular weight of 667.81 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 156905826
• Molecular Formula: C25H45N7O10S2
• Molecular Weight: 667.81 g/mol
• Exact Mass: 667.27
• IUPAC Name: (2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C25H45N7O10S2/c1-5-12(2)19(24(40)32-20(13(3)34)25(41)42)31-23(39)16(11-43)30-18(36)9-28-22(38)15(6-7-44-4)29-17(35)8-27-21(37)14(26)10-33/h12-16,19-20,33-34,43H,5-11,26H2,1-4H3,(H,27,37)(H,28,38)(H,29,35)(H,30,36)(H,31,39)(H,32,40)(H,41,42)/t12-,13+,14-,15-,16-,19-,20-/m0/s1
• InChIKey: ZQAQZWSEPLKWTK-WGBDHRSASA-N
• XLogP: -4.33
• TPSA: 278.38 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.81
LogP ≤ 5	-4.33
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid (CID 156905826) is (2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is ZQAQZWSEPLKWTK-WGBDHRSASA-N. The full InChI is InChI=1S/C25H45N7O10S2/c1-5-12(2)19(24(40)32-20(13(3)34)25(41)42)31-23(39)16(11-43)30-18(36)9-28-22(38)15(6-7-44-4)29-17(35)8-27-21(37)14(26)10-33/h12-16,19-20,33-34,43H,5-11,26H2,1-4H3,(H,27,37)(H,28,38)(H,29,35)(H,30,36)(H,31,39)(H,32,40)(H,41,42)/t12-,13+,14-,15-,16-,19-,20-/m0/s1.

What are the key properties of (2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid?

(2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 667.81 g/mol, XLogP of -4.33, 21 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 156905826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).