2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

C17H27N5O6S — CID 22657945

About 2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (PubChem CID 22657945) has the molecular formula C17H27N5O6S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 22657945
• Molecular Formula: C17H27N5O6S
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.17
• IUPAC Name: 2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
• SMILES: NC(=O)CC(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C17H27N5O6S/c18-9(7-13(19)23)15(25)22-6-2-4-12(22)16(26)21-5-1-3-11(21)14(24)20-10(8-29)17(27)28/h9-12,29H,1-8,18H2,(H2,19,23)(H,20,24)(H,27,28)
• InChIKey: IQGWCLWRMMELEW-UHFFFAOYSA-N
• XLogP: -2.33
• TPSA: 176.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	5
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-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (CID 22657945) is 2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.

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

The canonical SMILES for 2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is NC(=O)CC(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CS)C(=O)O.

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

The InChIKey is IQGWCLWRMMELEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O6S/c18-9(7-13(19)23)15(25)22-6-2-4-12(22)16(26)21-5-1-3-11(21)14(24)20-10(8-29)17(27)28/h9-12,29H,1-8,18H2,(H2,19,23)(H,20,24)(H,27,28).

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

2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 429.50 g/mol, XLogP of -2.33, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 22657945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).