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

C23H35N5O6S — CID 18480849

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

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18480849) has the molecular formula C23H35N5O6S and a molecular weight of 509.63 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18480849
• Molecular Formula: C23H35N5O6S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.23
• IUPAC Name: 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H35N5O6S/c1-13(2)10-16(26-20(30)15(24)8-9-19(25)29)21(31)28-18(12-35)22(32)27-17(23(33)34)11-14-6-4-3-5-7-14/h3-7,13,15-18,35H,8-12,24H2,1-2H3,(H2,25,29)(H,26,30)(H,27,32)(H,28,31)(H,33,34)
• InChIKey: IRGIYHWPPZKZRF-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-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid (CID 18480849) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid is CC(C)CC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)O.

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

The InChIKey is IRGIYHWPPZKZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O6S/c1-13(2)10-16(26-20(30)15(24)8-9-19(25)29)21(31)28-18(12-35)22(32)27-17(23(33)34)11-14-6-4-3-5-7-14/h3-7,13,15-18,35H,8-12,24H2,1-2H3,(H2,25,29)(H,26,30)(H,27,32)(H,28,31)(H,33,34).

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

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic 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-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18480849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).