2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid

C19H35N5O6S2 — CID 18312726

About 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid

2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid (PubChem CID 18312726) has the molecular formula C19H35N5O6S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18312726
• Molecular Formula: C19H35N5O6S2
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.20
• IUPAC Name: 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C(N)CCSC)C(=O)O
• InChI: InChI=1S/C19H35N5O6S2/c1-4-10(2)15(19(29)30)24-18(28)13(9-31)23-17(27)12(5-6-14(21)25)22-16(26)11(20)7-8-32-3/h10-13,15,31H,4-9,20H2,1-3H3,(H2,21,25)(H,22,26)(H,23,27)(H,24,28)(H,29,30)
• InChIKey: BZAOUQCEZQEQSJ-UHFFFAOYSA-N
• XLogP: -1.15
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid (CID 18312726) is 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid.

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

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

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

The InChIKey is BZAOUQCEZQEQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O6S2/c1-4-10(2)15(19(29)30)24-18(28)13(9-31)23-17(27)12(5-6-14(21)25)22-16(26)11(20)7-8-32-3/h10-13,15,31H,4-9,20H2,1-3H3,(H2,21,25)(H,22,26)(H,23,27)(H,24,28)(H,29,30).

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

2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 493.65 g/mol, XLogP of -1.15, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18312726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).