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

C21H30N4O4S2 — CID 102454165

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

(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-1-[(2S)-2-(ethanethioylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 102454165) has the molecular formula C21H30N4O4S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-1-[(2S)-2-(ethanethioylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-1-[(2S)-2-(ethanethioylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 102454165
• Molecular Formula: C21H30N4O4S2
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.17
• IUPAC Name: (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-1-[(2S)-2-(ethanethioylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
• SMILES: CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(C)=S)C(N)=O
• InChI: InChI=1S/C21H30N4O4S2/c1-13(30)23-17(12-14-5-7-15(26)8-6-14)21(29)25-10-3-4-18(25)20(28)24-16(19(22)27)9-11-31-2/h5-8,16-18,26H,3-4,9-12H2,1-2H3,(H2,22,27)(H,23,30)(H,24,28)/t16-,17-,18-/m0/s1
• InChIKey: BMUNDDJADLTYRY-BZSNNMDCSA-N
• XLogP: 0.95
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-1-[(2S)-2-(ethanethioylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-1-[(2S)-2-(ethanethioylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide (CID 102454165) is (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-1-[(2S)-2-(ethanethioylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-1-[(2S)-2-(ethanethioylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide is CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(C)=S)C(N)=O.

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

The InChIKey is BMUNDDJADLTYRY-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H30N4O4S2/c1-13(30)23-17(12-14-5-7-15(26)8-6-14)21(29)25-10-3-4-18(25)20(28)24-16(19(22)27)9-11-31-2/h5-8,16-18,26H,3-4,9-12H2,1-2H3,(H2,22,27)(H,23,30)(H,24,28)/t16-,17-,18-/m0/s1.

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

(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-1-[(2S)-2-(ethanethioylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 466.63 g/mol, XLogP of 0.95, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-1-[(2S)-2-(ethanethioylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 102454165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).