(3S)-3-[[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-2-[3-(3-fluorophenyl)propanoylamino]-2-(1-hydroxyethyl)-N'-[(4-methylphenyl)methyl]butanediamide

C38H44FN5O6 — CID 140888031

About (3S)-3-[[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-2-[3-(3-fluorophenyl)propanoylamino]-2-(1-hydroxyethyl)-N'-[(4-methylphenyl)methyl]butanediamide

(3S)-3-[[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-2-[3-(3-fluorophenyl)propanoylamino]-2-(1-hydroxyethyl)-N'-[(4-methylphenyl)methyl]butanediamide (PubChem CID 140888031) has the molecular formula C38H44FN5O6 and a molecular weight of 685.80 g/mol. Its IUPAC name is (3S)-3-[[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-2-[3-(3-fluorophenyl)propanoylamino]-2-(1-hydroxyethyl)-N'-[(4-methylphenyl)methyl]butanediamide.

Molecular Properties

• Compound Name: (3S)-3-[[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-2-[3-(3-fluorophenyl)propanoylamino]-2-(1-hydroxyethyl)-N'-[(4-methylphenyl)methyl]butanediamide
• PubChem CID: 140888031
• Molecular Formula: C38H44FN5O6
• Molecular Weight: 685.80 g/mol
• Exact Mass: 685.33
• IUPAC Name: (3S)-3-[[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-2-[3-(3-fluorophenyl)propanoylamino]-2-(1-hydroxyethyl)-N'-[(4-methylphenyl)methyl]butanediamide
• SMILES: Cc1ccc(CNC(=O)[C@H](COc2cccc(C=C(C#N)C(=O)NC(C)(C)C)c2)C(NC(=O)CCc2cccc(F)c2)(C(N)=O)C(C)O)cc1
• InChI: InChI=1S/C38H44FN5O6/c1-24-12-14-27(15-13-24)22-42-35(48)32(23-50-31-11-7-9-28(20-31)18-29(21-40)34(47)44-37(3,4)5)38(25(2)45,36(41)49)43-33(46)17-16-26-8-6-10-30(39)19-26/h6-15,18-20,25,32,45H,16-17,22-23H2,1-5H3,(H2,41,49)(H,42,48)(H,43,46)(H,44,47)/t25?,32-,38?/m0/s1
• InChIKey: ZCLCUQOSEATQTJ-SXTWFYANSA-N
• XLogP: 3.62
• TPSA: 183.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.80
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-2-[3-(3-fluorophenyl)propanoylamino]-2-(1-hydroxyethyl)-N'-[(4-methylphenyl)methyl]butanediamide?

The IUPAC name of (3S)-3-[[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-2-[3-(3-fluorophenyl)propanoylamino]-2-(1-hydroxyethyl)-N'-[(4-methylphenyl)methyl]butanediamide (CID 140888031) is (3S)-3-[[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-2-[3-(3-fluorophenyl)propanoylamino]-2-(1-hydroxyethyl)-N'-[(4-methylphenyl)methyl]butanediamide.

What is the SMILES notation for (3S)-3-[[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-2-[3-(3-fluorophenyl)propanoylamino]-2-(1-hydroxyethyl)-N'-[(4-methylphenyl)methyl]butanediamide?

The canonical SMILES for (3S)-3-[[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-2-[3-(3-fluorophenyl)propanoylamino]-2-(1-hydroxyethyl)-N'-[(4-methylphenyl)methyl]butanediamide is Cc1ccc(CNC(=O)[C@H](COc2cccc(C=C(C#N)C(=O)NC(C)(C)C)c2)C(NC(=O)CCc2cccc(F)c2)(C(N)=O)C(C)O)cc1.

What is the InChIKey of (3S)-3-[[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-2-[3-(3-fluorophenyl)propanoylamino]-2-(1-hydroxyethyl)-N'-[(4-methylphenyl)methyl]butanediamide?

The InChIKey is ZCLCUQOSEATQTJ-SXTWFYANSA-N. The full InChI is InChI=1S/C38H44FN5O6/c1-24-12-14-27(15-13-24)22-42-35(48)32(23-50-31-11-7-9-28(20-31)18-29(21-40)34(47)44-37(3,4)5)38(25(2)45,36(41)49)43-33(46)17-16-26-8-6-10-30(39)19-26/h6-15,18-20,25,32,45H,16-17,22-23H2,1-5H3,(H2,41,49)(H,42,48)(H,43,46)(H,44,47)/t25?,32-,38?/m0/s1.

What are the key properties of (3S)-3-[[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-2-[3-(3-fluorophenyl)propanoylamino]-2-(1-hydroxyethyl)-N'-[(4-methylphenyl)methyl]butanediamide?

(3S)-3-[[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-2-[3-(3-fluorophenyl)propanoylamino]-2-(1-hydroxyethyl)-N'-[(4-methylphenyl)methyl]butanediamide has a molecular weight of 685.80 g/mol, XLogP of 3.62, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]-2-[3-(3-fluorophenyl)propanoylamino]-2-(1-hydroxyethyl)-N'-[(4-methylphenyl)methyl]butanediamide is sourced from PubChem (CID 140888031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).