2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid

C18H31N5O6S — CID 18260121

About 2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid

2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18260121) has the molecular formula C18H31N5O6S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18260121
• Molecular Formula: C18H31N5O6S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.20
• IUPAC Name: 2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C18H31N5O6S/c1-3-9(2)14(18(28)29)22-15(25)11(7-13(20)24)21-16(26)12-5-4-6-23(12)17(27)10(19)8-30/h9-12,14,30H,3-8,19H2,1-2H3,(H2,20,24)(H,21,26)(H,22,25)(H,28,29)
• InChIKey: GVWIXMSYHJIULM-UHFFFAOYSA-N
• XLogP: -1.79
• TPSA: 184.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	6
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-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (CID 18260121) is 2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?

The InChIKey is GVWIXMSYHJIULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O6S/c1-3-9(2)14(18(28)29)22-15(25)11(7-13(20)24)21-16(26)12-5-4-6-23(12)17(27)10(19)8-30/h9-12,14,30H,3-8,19H2,1-2H3,(H2,20,24)(H,21,26)(H,22,25)(H,28,29).

What are the key properties of 2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?

2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 445.54 g/mol, XLogP of -1.79, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18260121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).