2-[[2-[2-[[2-[[4-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]propanoic acid

C29H52N8O9S — CID 22414154

About 2-[[2-[2-[[2-[[4-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]propanoic acid

2-[[2-[2-[[2-[[4-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]propanoic acid (PubChem CID 22414154) has the molecular formula C29H52N8O9S and a molecular weight of 688.85 g/mol. Its IUPAC name is 2-[[2-[2-[[2-[[4-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[2-[[4-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]propanoic acid
• PubChem CID: 22414154
• Molecular Formula: C29H52N8O9S
• Molecular Weight: 688.85 g/mol
• Exact Mass: 688.36
• IUPAC Name: 2-[[2-[2-[[2-[[4-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]propanoic acid
• SMILES: CSCCC(NC(=O)C(C)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(N)CC(C)C)C(C)C)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C29H52N8O9S/c1-13(2)11-18(30)25(41)32-15(5)24(40)36-20(12-21(31)38)27(43)37-22(14(3)4)28(44)33-16(6)23(39)35-19(9-10-47-8)26(42)34-17(7)29(45)46/h13-20,22H,9-12,30H2,1-8H3,(H2,31,38)(H,32,41)(H,33,44)(H,34,42)(H,35,39)(H,36,40)(H,37,43)(H,45,46)
• InChIKey: RPTHXLYPODEEBK-UHFFFAOYSA-N
• XLogP: -2.30
• TPSA: 281.01 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.85
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[2-[[4-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[2-[[2-[[4-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]propanoic acid (CID 22414154) is 2-[[2-[2-[[2-[[4-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[2-[[2-[[4-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[2-[[2-[[4-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]propanoic acid is CSCCC(NC(=O)C(C)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(N)CC(C)C)C(C)C)C(=O)NC(C)C(=O)O.

What is the InChIKey of 2-[[2-[2-[[2-[[4-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]propanoic acid?

The InChIKey is RPTHXLYPODEEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N8O9S/c1-13(2)11-18(30)25(41)32-15(5)24(40)36-20(12-21(31)38)27(43)37-22(14(3)4)28(44)33-16(6)23(39)35-19(9-10-47-8)26(42)34-17(7)29(45)46/h13-20,22H,9-12,30H2,1-8H3,(H2,31,38)(H,32,41)(H,33,44)(H,34,42)(H,35,39)(H,36,40)(H,37,43)(H,45,46).

What are the key properties of 2-[[2-[2-[[2-[[4-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]propanoic acid?

2-[[2-[2-[[2-[[4-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]propanoic acid has a molecular weight of 688.85 g/mol, XLogP of -2.30, 21 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[2-[[4-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 22414154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).