2-[[2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid

C24H40N8O8S — CID 23178520

About 2-[[2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 23178520) has the molecular formula C24H40N8O8S and a molecular weight of 600.70 g/mol. Its IUPAC name is 2-[[2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 23178520
• Molecular Formula: C24H40N8O8S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.27
• IUPAC Name: 2-[[2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(C(=O)NC(C)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CS)C(=O)O)C(C)O
• InChI: InChI=1S/C24H40N8O8S/c1-11(2)5-15(25)21(36)32-19(13(4)33)23(38)29-12(3)20(35)27-8-18(34)30-16(6-14-7-26-10-28-14)22(37)31-17(9-41)24(39)40/h7,10-13,15-17,19,33,41H,5-6,8-9,25H2,1-4H3,(H,26,28)(H,27,35)(H,29,38)(H,30,34)(H,31,37)(H,32,36)(H,39,40)
• InChIKey: NBYVOOVVLAWWLJ-UHFFFAOYSA-N
• XLogP: -3.20
• TPSA: 257.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	-3.20
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid (CID 23178520) is 2-[[2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid is CC(C)CC(N)C(=O)NC(C(=O)NC(C)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CS)C(=O)O)C(C)O.

What is the InChIKey of 2-[[2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is NBYVOOVVLAWWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N8O8S/c1-11(2)5-15(25)21(36)32-19(13(4)33)23(38)29-12(3)20(35)27-8-18(34)30-16(6-14-7-26-10-28-14)22(37)31-17(9-41)24(39)40/h7,10-13,15-17,19,33,41H,5-6,8-9,25H2,1-4H3,(H,26,28)(H,27,35)(H,29,38)(H,30,34)(H,31,37)(H,32,36)(H,39,40).

What are the key properties of 2-[[2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 600.70 g/mol, XLogP of -3.20, 17 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 23178520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).