(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid

C29H54N8O10S — CID 46918111

About (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 46918111) has the molecular formula C29H54N8O10S and a molecular weight of 706.86 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 46918111
• Molecular Formula: C29H54N8O10S
• Molecular Weight: 706.86 g/mol
• Exact Mass: 706.37
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C29H54N8O10S/c1-6-15(2)22(31)27(44)34-19(10-12-48-5)25(42)32-13-21(40)37-23(17(4)39)28(45)35-18(9-7-8-11-30)26(43)33-16(3)24(41)36-20(14-38)29(46)47/h15-20,22-23,38-39H,6-14,30-31H2,1-5H3,(H,32,42)(H,33,43)(H,34,44)(H,35,45)(H,36,41)(H,37,40)(H,46,47)/t15-,16-,17+,18-,19-,20-,22-,23-/m0/s1
• InChIKey: FGTJTXXEKACREO-MBHITDIOSA-N
• XLogP: -3.74
• TPSA: 304.40 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.86
LogP ≤ 5	-3.74
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid (CID 46918111) is (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is FGTJTXXEKACREO-MBHITDIOSA-N. The full InChI is InChI=1S/C29H54N8O10S/c1-6-15(2)22(31)27(44)34-19(10-12-48-5)25(42)32-13-21(40)37-23(17(4)39)28(45)35-18(9-7-8-11-30)26(43)33-16(3)24(41)36-20(14-38)29(46)47/h15-20,22-23,38-39H,6-14,30-31H2,1-5H3,(H,32,42)(H,33,43)(H,34,44)(H,35,45)(H,36,41)(H,37,40)(H,46,47)/t15-,16-,17+,18-,19-,20-,22-,23-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 706.86 g/mol, XLogP of -3.74, 24 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 46918111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).