2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid

C23H35N5O6S — CID 18259802

About 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid

2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid (PubChem CID 18259802) has the molecular formula C23H35N5O6S and a molecular weight of 509.63 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18259802
• Molecular Formula: C23H35N5O6S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.23
• IUPAC Name: 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C23H35N5O6S/c1-3-13(2)19(23(33)34)28-21(31)16(9-10-18(25)29)26-22(32)17(27-20(30)15(24)12-35)11-14-7-5-4-6-8-14/h4-8,13,15-17,19,35H,3,9-12,24H2,1-2H3,(H2,25,29)(H,26,32)(H,27,30)(H,28,31)(H,33,34)
• InChIKey: NEPNYCLTYRXILH-UHFFFAOYSA-N
• XLogP: -0.66
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	-0.66
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-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid (CID 18259802) is 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid.

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

The canonical SMILES for 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CS)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?

The InChIKey is NEPNYCLTYRXILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O6S/c1-3-13(2)19(23(33)34)28-21(31)16(9-10-18(25)29)26-22(32)17(27-20(30)15(24)12-35)11-14-7-5-4-6-8-14/h4-8,13,15-17,19,35H,3,9-12,24H2,1-2H3,(H2,25,29)(H,26,32)(H,27,30)(H,28,31)(H,33,34).

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

2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 509.63 g/mol, XLogP of -0.66, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18259802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).