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

C17H29N5O6S2 — CID 19999200

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

4-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 19999200) has the molecular formula C17H29N5O6S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 4-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 19999200
• Molecular Formula: C17H29N5O6S2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.16
• IUPAC Name: 4-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
• SMILES: CSCCC(N)C(=O)N1CCCC1C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C17H29N5O6S2/c1-30-6-4-9(18)16(26)22-5-2-3-12(22)15(25)21-11(8-29)14(24)20-10(17(27)28)7-13(19)23/h9-12,29H,2-8,18H2,1H3,(H2,19,23)(H,20,24)(H,21,25)(H,27,28)
• InChIKey: IRMGIJPEVYWAEU-UHFFFAOYSA-N
• XLogP: -2.08
• TPSA: 184.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	6
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 4-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid (CID 19999200) is 4-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid is CSCCC(N)C(=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-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is IRMGIJPEVYWAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O6S2/c1-30-6-4-9(18)16(26)22-5-2-3-12(22)15(25)21-11(8-29)14(24)20-10(17(27)28)7-13(19)23/h9-12,29H,2-8,18H2,1H3,(H2,19,23)(H,20,24)(H,21,25)(H,27,28).

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

4-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 463.58 g/mol, XLogP of -2.08, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19999200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).