4-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid

C14H23N5O6S — CID 18490326

About 4-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 18490326) has the molecular formula C14H23N5O6S and a molecular weight of 389.43 g/mol. Its IUPAC name is 4-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18490326
• Molecular Formula: C14H23N5O6S
• Molecular Weight: 389.43 g/mol
• Exact Mass: 389.14
• IUPAC Name: 4-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
• SMILES: NCC(=O)N1CCCC1C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C14H23N5O6S/c15-5-11(21)19-3-1-2-9(19)13(23)18-8(6-26)12(22)17-7(14(24)25)4-10(16)20/h7-9,26H,1-6,15H2,(H2,16,20)(H,17,22)(H,18,23)(H,24,25)
• InChIKey: UPTHHHRFVZHTAI-UHFFFAOYSA-N
• XLogP: -3.20
• TPSA: 184.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.43
LogP ≤ 5	-3.20
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 4-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid (CID 18490326) is 4-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid is NCC(=O)N1CCCC1C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)O.

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

The InChIKey is UPTHHHRFVZHTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O6S/c15-5-11(21)19-3-1-2-9(19)13(23)18-8(6-26)12(22)17-7(14(24)25)4-10(16)20/h7-9,26H,1-6,15H2,(H2,16,20)(H,17,22)(H,18,23)(H,24,25).

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

4-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 389.43 g/mol, XLogP of -3.20, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18490326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).