N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide;N-propylpropan-1-amine

C26H43F3N6O4 — CID 166149062

About N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide;N-propylpropan-1-amine

N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide;N-propylpropan-1-amine (PubChem CID 166149062) has the molecular formula C26H43F3N6O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide;N-propylpropan-1-amine.

Molecular Properties

• Compound Name: N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide;N-propylpropan-1-amine
• PubChem CID: 166149062
• Molecular Formula: C26H43F3N6O4
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.33
• IUPAC Name: N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide;N-propylpropan-1-amine
• SMILES: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CCCC1C(=O)N[C@H](C#N)CC1CCNC1=O.CCCNCCC
• InChI: InChI=1S/C20H28F3N5O4.C6H15N/c1-19(2,3)14(27-18(32)20(21,22)23)17(31)28-8-4-5-13(28)16(30)26-12(10-24)9-11-6-7-25-15(11)29;1-3-5-7-6-4-2/h11-14H,4-9H2,1-3H3,(H,25,29)(H,26,30)(H,27,32);7H,3-6H2,1-2H3/t11?,12-,13?,14+;/m0./s1
• InChIKey: UIKGBLRWHCLBLR-BDNXXBMASA-N
• XLogP: 2.00
• TPSA: 143.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
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 N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide;N-propylpropan-1-amine?

The IUPAC name of N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide;N-propylpropan-1-amine (CID 166149062) is N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide;N-propylpropan-1-amine.

What is the SMILES notation for N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide;N-propylpropan-1-amine?

The canonical SMILES for N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide;N-propylpropan-1-amine is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CCCC1C(=O)N[C@H](C#N)CC1CCNC1=O.CCCNCCC.

What is the InChIKey of N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide;N-propylpropan-1-amine?

The InChIKey is UIKGBLRWHCLBLR-BDNXXBMASA-N. The full InChI is InChI=1S/C20H28F3N5O4.C6H15N/c1-19(2,3)14(27-18(32)20(21,22)23)17(31)28-8-4-5-13(28)16(30)26-12(10-24)9-11-6-7-25-15(11)29;1-3-5-7-6-4-2/h11-14H,4-9H2,1-3H3,(H,25,29)(H,26,30)(H,27,32);7H,3-6H2,1-2H3/t11?,12-,13?,14+;/m0./s1.

What are the key properties of N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide;N-propylpropan-1-amine?

N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide;N-propylpropan-1-amine has a molecular weight of 560.66 g/mol, XLogP of 2.00, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide;N-propylpropan-1-amine is sourced from PubChem (CID 166149062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).