2-[[2-[2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid

C23H40N8O9S2 — CID 58828187

About 2-[[2-[2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 58828187) has the molecular formula C23H40N8O9S2 and a molecular weight of 636.75 g/mol. Its IUPAC name is 2-[[2-[2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 58828187
• Molecular Formula: C23H40N8O9S2
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.24
• IUPAC Name: 2-[[2-[2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C23H40N8O9S2/c1-9(2)4-12(29-21(37)13(6-17(26)33)28-19(35)11(24)5-16(25)32)20(36)27-10(3)18(34)30-14(7-41)22(38)31-15(8-42)23(39)40/h9-15,41-42H,4-8,24H2,1-3H3,(H2,25,32)(H2,26,33)(H,27,36)(H,28,35)(H,29,37)(H,30,34)(H,31,38)(H,39,40)
• InChIKey: JYVNJQMVWMXDDZ-UHFFFAOYSA-N
• XLogP: -4.50
• TPSA: 295.00 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	-4.50
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid (CID 58828187) is 2-[[2-[2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid is CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is JYVNJQMVWMXDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N8O9S2/c1-9(2)4-12(29-21(37)13(6-17(26)33)28-19(35)11(24)5-16(25)32)20(36)27-10(3)18(34)30-14(7-41)22(38)31-15(8-42)23(39)40/h9-15,41-42H,4-8,24H2,1-3H3,(H2,25,32)(H2,26,33)(H,27,36)(H,28,35)(H,29,37)(H,30,34)(H,31,38)(H,39,40).

What are the key properties of 2-[[2-[2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 636.75 g/mol, XLogP of -4.50, 19 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 58828187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).