N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-1-[3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide

C21H30N4O5S2 — CID 21158882

About N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-1-[3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide

N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-1-[3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 21158882) has the molecular formula C21H30N4O5S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-1-[3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-1-[3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 21158882
• Molecular Formula: C21H30N4O5S2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.17
• IUPAC Name: N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-1-[3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide
• SMILES: CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)CS)C(N)=O
• InChI: InChI=1S/C21H30N4O5S2/c1-32-10-8-15(19(22)28)24-20(29)17-3-2-9-25(17)21(30)16(23-18(27)12-31)11-13-4-6-14(26)7-5-13/h4-7,15-17,26,31H,2-3,8-12H2,1H3,(H2,22,28)(H,23,27)(H,24,29)
• InChIKey: LNLWXWOYQHAKTD-UHFFFAOYSA-N
• XLogP: 0.06
• TPSA: 141.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	0.06
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 N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-1-[3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-1-[3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide (CID 21158882) is N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-1-[3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-1-[3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-1-[3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide is CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)CS)C(N)=O.

What is the InChIKey of N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-1-[3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide?

The InChIKey is LNLWXWOYQHAKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5S2/c1-32-10-8-15(19(22)28)24-20(29)17-3-2-9-25(17)21(30)16(23-18(27)12-31)11-13-4-6-14(26)7-5-13/h4-7,15-17,26,31H,2-3,8-12H2,1H3,(H2,22,28)(H,23,27)(H,24,29).

What are the key properties of N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-1-[3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide?

N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-1-[3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 482.63 g/mol, XLogP of 0.06, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-1-[3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 21158882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).