2-[[2-[[6-amino-2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]-3-methylbutanoic acid

C24H45N7O8S — CID 175475864

About 2-[[2-[[6-amino-2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]-3-methylbutanoic acid

2-[[2-[[6-amino-2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 175475864) has the molecular formula C24H45N7O8S and a molecular weight of 591.73 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]-3-methylbutanoic acid
• PubChem CID: 175475864
• Molecular Formula: C24H45N7O8S
• Molecular Weight: 591.73 g/mol
• Exact Mass: 591.31
• IUPAC Name: 2-[[2-[[6-amino-2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]-3-methylbutanoic acid
• SMILES: CSCCC(NC(=O)C(N)CO)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C24H45N7O8S/c1-13(2)19(24(38)39)31-18(33)11-27-22(36)16(7-5-6-9-25)29-20(34)14(3)28-23(37)17(8-10-40-4)30-21(35)15(26)12-32/h13-17,19,32H,5-12,25-26H2,1-4H3,(H,27,36)(H,28,37)(H,29,34)(H,30,35)(H,31,33)(H,38,39)
• InChIKey: NHDVHSMSNWROJI-UHFFFAOYSA-N
• XLogP: -3.00
• TPSA: 255.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.73
LogP ≤ 5	-3.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]-3-methylbutanoic acid (CID 175475864) is 2-[[2-[[6-amino-2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]-3-methylbutanoic acid is CSCCC(NC(=O)C(N)CO)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[6-amino-2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]-3-methylbutanoic acid?

The InChIKey is NHDVHSMSNWROJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N7O8S/c1-13(2)19(24(38)39)31-18(33)11-27-22(36)16(7-5-6-9-25)29-20(34)14(3)28-23(37)17(8-10-40-4)30-21(35)15(26)12-32/h13-17,19,32H,5-12,25-26H2,1-4H3,(H,27,36)(H,28,37)(H,29,34)(H,30,35)(H,31,33)(H,38,39).

What are the key properties of 2-[[2-[[6-amino-2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]-3-methylbutanoic acid?

2-[[2-[[6-amino-2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 591.73 g/mol, XLogP of -3.00, 20 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 175475864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).