2-[[1-[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

C16H27N5O6S2 — CID 18257165

About 2-[[1-[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

2-[[1-[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18257165) has the molecular formula C16H27N5O6S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-[[1-[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18257165
• Molecular Formula: C16H27N5O6S2
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.14
• IUPAC Name: 2-[[1-[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(N)CS)C(=O)N1CCCC1C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C16H27N5O6S2/c17-8(6-28)13(23)19-9(3-4-12(18)22)15(25)21-5-1-2-11(21)14(24)20-10(7-29)16(26)27/h8-11,28-29H,1-7,17H2,(H2,18,22)(H,19,23)(H,20,24)(H,26,27)
• InChIKey: CJSYPFAGDUFSRE-UHFFFAOYSA-N
• XLogP: -2.52
• TPSA: 184.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	-2.52
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-[[1-[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[1-[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (CID 18257165) is 2-[[1-[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[1-[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[1-[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is NC(=O)CCC(NC(=O)C(N)CS)C(=O)N1CCCC1C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[1-[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is CJSYPFAGDUFSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O6S2/c17-8(6-28)13(23)19-9(3-4-12(18)22)15(25)21-5-1-2-11(21)14(24)20-10(7-29)16(26)27/h8-11,28-29H,1-7,17H2,(H2,18,22)(H,19,23)(H,20,24)(H,26,27).

What are the key properties of 2-[[1-[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?

2-[[1-[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 449.56 g/mol, XLogP of -2.52, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18257165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).