N-[(2S)-1-amino-1-oxo-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentan-2-yl]-4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pentanamide

C26H38F3N3O3S — CID 91324993

About N-[(2S)-1-amino-1-oxo-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentan-2-yl]-4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pentanamide

N-[(2S)-1-amino-1-oxo-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentan-2-yl]-4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pentanamide (PubChem CID 91324993) has the molecular formula C26H38F3N3O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentan-2-yl]-4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pentanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-1-oxo-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentan-2-yl]-4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pentanamide
• PubChem CID: 91324993
• Molecular Formula: C26H38F3N3O3S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.26
• IUPAC Name: N-[(2S)-1-amino-1-oxo-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentan-2-yl]-4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pentanamide
• SMILES: CC(C)CCC(=O)N(CCN1CCC(c2ccccc2)C1)[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O
• InChI: InChI=1S/C26H38F3N3O3S/c1-19(2)10-11-24(34)32(15-14-31-13-12-21(17-31)20-7-4-3-5-8-20)22(25(30)35)9-6-16-36-18-23(33)26(27,28)29/h3-5,7-8,19,21-22H,6,9-18H2,1-2H3,(H2,30,35)/t21?,22-/m0/s1
• InChIKey: RPZKJNVVFMUHAU-KEKNWZKVSA-N
• XLogP: 4.24
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentan-2-yl]-4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pentanamide?

The IUPAC name of N-[(2S)-1-amino-1-oxo-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentan-2-yl]-4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pentanamide (CID 91324993) is N-[(2S)-1-amino-1-oxo-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentan-2-yl]-4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pentanamide.

What is the SMILES notation for N-[(2S)-1-amino-1-oxo-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentan-2-yl]-4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pentanamide?

The canonical SMILES for N-[(2S)-1-amino-1-oxo-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentan-2-yl]-4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pentanamide is CC(C)CCC(=O)N(CCN1CCC(c2ccccc2)C1)[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O.

What is the InChIKey of N-[(2S)-1-amino-1-oxo-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentan-2-yl]-4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pentanamide?

The InChIKey is RPZKJNVVFMUHAU-KEKNWZKVSA-N. The full InChI is InChI=1S/C26H38F3N3O3S/c1-19(2)10-11-24(34)32(15-14-31-13-12-21(17-31)20-7-4-3-5-8-20)22(25(30)35)9-6-16-36-18-23(33)26(27,28)29/h3-5,7-8,19,21-22H,6,9-18H2,1-2H3,(H2,30,35)/t21?,22-/m0/s1.

What are the key properties of N-[(2S)-1-amino-1-oxo-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentan-2-yl]-4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pentanamide?

N-[(2S)-1-amino-1-oxo-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentan-2-yl]-4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pentanamide has a molecular weight of 529.67 g/mol, XLogP of 4.24, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-1-oxo-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentan-2-yl]-4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pentanamide is sourced from PubChem (CID 91324993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).