2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid

C29H55N7O8S2 — CID 19881009

About 2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 19881009) has the molecular formula C29H55N7O8S2 and a molecular weight of 693.93 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 19881009
• Molecular Formula: C29H55N7O8S2
• Molecular Weight: 693.93 g/mol
• Exact Mass: 693.36
• IUPAC Name: 2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CCC(C)C(NC(=O)C(NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(N)C(C)O)C(C)C)C(=O)NC(CCSC)C(=O)O
• InChI: InChI=1S/C29H55N7O8S2/c1-7-16(4)23(28(42)33-19(29(43)44)11-13-46-6)36-27(41)22(15(2)3)35-25(39)20(14-45)34-24(38)18(10-8-9-12-30)32-26(40)21(31)17(5)37/h15-23,37,45H,7-14,30-31H2,1-6H3,(H,32,40)(H,33,42)(H,34,38)(H,35,39)(H,36,41)(H,43,44)
• InChIKey: OGZQIBUUZWFOLO-UHFFFAOYSA-N
• XLogP: -1.28
• TPSA: 255.07 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.93
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

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 2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 19881009) is 2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid is CCC(C)C(NC(=O)C(NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(N)C(C)O)C(C)C)C(=O)NC(CCSC)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is OGZQIBUUZWFOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55N7O8S2/c1-7-16(4)23(28(42)33-19(29(43)44)11-13-46-6)36-27(41)22(15(2)3)35-25(39)20(14-45)34-24(38)18(10-8-9-12-30)32-26(40)21(31)17(5)37/h15-23,37,45H,7-14,30-31H2,1-6H3,(H,32,40)(H,33,42)(H,34,38)(H,35,39)(H,36,41)(H,43,44).

What are the key properties of 2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 693.93 g/mol, XLogP of -1.28, 23 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 19881009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).