(2S)-2-[[2-(dimethylamino)acetyl]-[2-(3-phenylpyrrolidin-1-yl)ethyl]amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide

C24H35F3N4O3S — CID 91218610

About (2S)-2-[[2-(dimethylamino)acetyl]-[2-(3-phenylpyrrolidin-1-yl)ethyl]amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide

(2S)-2-[[2-(dimethylamino)acetyl]-[2-(3-phenylpyrrolidin-1-yl)ethyl]amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (PubChem CID 91218610) has the molecular formula C24H35F3N4O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is (2S)-2-[[2-(dimethylamino)acetyl]-[2-(3-phenylpyrrolidin-1-yl)ethyl]amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(dimethylamino)acetyl]-[2-(3-phenylpyrrolidin-1-yl)ethyl]amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
• PubChem CID: 91218610
• Molecular Formula: C24H35F3N4O3S
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.24
• IUPAC Name: (2S)-2-[[2-(dimethylamino)acetyl]-[2-(3-phenylpyrrolidin-1-yl)ethyl]amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
• SMILES: CN(C)CC(=O)N(CCN1CCC(c2ccccc2)C1)[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O
• InChI: InChI=1S/C24H35F3N4O3S/c1-29(2)16-22(33)31(13-12-30-11-10-19(15-30)18-7-4-3-5-8-18)20(23(28)34)9-6-14-35-17-21(32)24(25,26)27/h3-5,7-8,19-20H,6,9-17H2,1-2H3,(H2,28,34)/t19?,20-/m0/s1
• InChIKey: BBVBRTWRRVBZJI-ANYOKISRSA-N
• XLogP: 2.36
• TPSA: 86.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(dimethylamino)acetyl]-[2-(3-phenylpyrrolidin-1-yl)ethyl]amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?

The IUPAC name of (2S)-2-[[2-(dimethylamino)acetyl]-[2-(3-phenylpyrrolidin-1-yl)ethyl]amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (CID 91218610) is (2S)-2-[[2-(dimethylamino)acetyl]-[2-(3-phenylpyrrolidin-1-yl)ethyl]amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.

What is the SMILES notation for (2S)-2-[[2-(dimethylamino)acetyl]-[2-(3-phenylpyrrolidin-1-yl)ethyl]amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?

The canonical SMILES for (2S)-2-[[2-(dimethylamino)acetyl]-[2-(3-phenylpyrrolidin-1-yl)ethyl]amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is CN(C)CC(=O)N(CCN1CCC(c2ccccc2)C1)[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O.

What is the InChIKey of (2S)-2-[[2-(dimethylamino)acetyl]-[2-(3-phenylpyrrolidin-1-yl)ethyl]amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?

The InChIKey is BBVBRTWRRVBZJI-ANYOKISRSA-N. The full InChI is InChI=1S/C24H35F3N4O3S/c1-29(2)16-22(33)31(13-12-30-11-10-19(15-30)18-7-4-3-5-8-18)20(23(28)34)9-6-14-35-17-21(32)24(25,26)27/h3-5,7-8,19-20H,6,9-17H2,1-2H3,(H2,28,34)/t19?,20-/m0/s1.

What are the key properties of (2S)-2-[[2-(dimethylamino)acetyl]-[2-(3-phenylpyrrolidin-1-yl)ethyl]amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?

(2S)-2-[[2-(dimethylamino)acetyl]-[2-(3-phenylpyrrolidin-1-yl)ethyl]amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide has a molecular weight of 516.63 g/mol, XLogP of 2.36, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(dimethylamino)acetyl]-[2-(3-phenylpyrrolidin-1-yl)ethyl]amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is sourced from PubChem (CID 91218610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).