2-[[2-[[1-(3-acetylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid

C22H33N5O6S — CID 23348473

About 2-[[2-[[1-(3-acetylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid

2-[[2-[[1-(3-acetylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 23348473) has the molecular formula C22H33N5O6S and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-[[2-[[1-(3-acetylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-(3-acetylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 23348473
• Molecular Formula: C22H33N5O6S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.22
• IUPAC Name: 2-[[2-[[1-(3-acetylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(=O)SCCC(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)O
• InChI: InChI=1S/C22H33N5O6S/c1-13(2)9-17(22(32)33)26-20(30)16(10-15-11-23-12-24-15)25-21(31)18-5-4-7-27(18)19(29)6-8-34-14(3)28/h11-13,16-18H,4-10H2,1-3H3,(H,23,24)(H,25,31)(H,26,30)(H,32,33)
• InChIKey: RRMJHHAGKNRQGF-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 161.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(3-acetylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[1-(3-acetylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid (CID 23348473) is 2-[[2-[[1-(3-acetylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[1-(3-acetylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[1-(3-acetylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid is CC(=O)SCCC(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)O.

What is the InChIKey of 2-[[2-[[1-(3-acetylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is RRMJHHAGKNRQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O6S/c1-13(2)9-17(22(32)33)26-20(30)16(10-15-11-23-12-24-15)25-21(31)18-5-4-7-27(18)19(29)6-8-34-14(3)28/h11-13,16-18H,4-10H2,1-3H3,(H,23,24)(H,25,31)(H,26,30)(H,32,33).

What are the key properties of 2-[[2-[[1-(3-acetylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid?

2-[[2-[[1-(3-acetylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 495.60 g/mol, XLogP of 0.71, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-(3-acetylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 23348473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).