2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid

C20H37N5O6S — CID 18480447

About 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 18480447) has the molecular formula C20H37N5O6S and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18480447
• Molecular Formula: C20H37N5O6S
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.25
• IUPAC Name: 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CS)C(=O)NC(CC(C)C)C(=O)O
• InChI: InChI=1S/C20H37N5O6S/c1-5-11(4)16(25-17(27)12(21)6-7-15(22)26)19(29)24-14(9-32)18(28)23-13(20(30)31)8-10(2)3/h10-14,16,32H,5-9,21H2,1-4H3,(H2,22,26)(H,23,28)(H,24,29)(H,25,27)(H,30,31)
• InChIKey: TWNCZGJSJMABHG-UHFFFAOYSA-N
• XLogP: -0.86
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid (CID 18480447) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid is CCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CS)C(=O)NC(CC(C)C)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is TWNCZGJSJMABHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O6S/c1-5-11(4)16(25-17(27)12(21)6-7-15(22)26)19(29)24-14(9-32)18(28)23-13(20(30)31)8-10(2)3/h10-14,16,32H,5-9,21H2,1-4H3,(H2,22,26)(H,23,28)(H,24,29)(H,25,27)(H,30,31).

What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid?

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 475.61 g/mol, XLogP of -0.86, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18480447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).