1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C18H30N4O5S — CID 18260465

About 1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18260465) has the molecular formula C18H30N4O5S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18260465
• Molecular Formula: C18H30N4O5S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.19
• IUPAC Name: 1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C(NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C18H30N4O5S/c1-10(2)14(17(25)22-8-4-6-13(22)18(26)27)20-15(23)12-5-3-7-21(12)16(24)11(19)9-28/h10-14,28H,3-9,19H2,1-2H3,(H,20,23)(H,26,27)
• InChIKey: DQMFPDIWIXHPDH-UHFFFAOYSA-N
• XLogP: -0.55
• TPSA: 133.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 18260465) is 1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is CC(C)C(NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is DQMFPDIWIXHPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O5S/c1-10(2)14(17(25)22-8-4-6-13(22)18(26)27)20-15(23)12-5-3-7-21(12)16(24)11(19)9-28/h10-14,28H,3-9,19H2,1-2H3,(H,20,23)(H,26,27).

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

1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 414.53 g/mol, XLogP of -0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18260465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).