(2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C34H56N4O10S2 — CID 88753377

About (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 88753377) has the molecular formula C34H56N4O10S2 and a molecular weight of 744.97 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
• PubChem CID: 88753377
• Molecular Formula: C34H56N4O10S2
• Molecular Weight: 744.97 g/mol
• Exact Mass: 744.34
• IUPAC Name: (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
• SMILES: CC(=O)SCC(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O.CC(=O)SCC(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/2C17H28N2O5S/c2*1-10(2)8-13(17(23)24)18-15(21)14-6-5-7-19(14)16(22)11(3)9-25-12(4)20/h2*10-11,13-14H,5-9H2,1-4H3,(H,18,21)(H,23,24)/t2*11?,13-,14-/m00/s1
• InChIKey: AFHIMARXXZPZSB-OYAXQXQXSA-N
• XLogP: 3.02
• TPSA: 207.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.97
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 88753377) is (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is CC(=O)SCC(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O.CC(=O)SCC(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The InChIKey is AFHIMARXXZPZSB-OYAXQXQXSA-N. The full InChI is InChI=1S/2C17H28N2O5S/c2*1-10(2)8-13(17(23)24)18-15(21)14-6-5-7-19(14)16(22)11(3)9-25-12(4)20/h2*10-11,13-14H,5-9H2,1-4H3,(H,18,21)(H,23,24)/t2*11?,13-,14-/m00/s1.

What are the key properties of (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 744.97 g/mol, XLogP of 3.02, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 88753377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).