2-[[2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-(4,4,4-trifluoro-3-oxobutan-2-yl)hexanamide

C29H43F3N6O8 — CID 153209815

About 2-[[2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-(4,4,4-trifluoro-3-oxobutan-2-yl)hexanamide

2-[[2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-(4,4,4-trifluoro-3-oxobutan-2-yl)hexanamide (PubChem CID 153209815) has the molecular formula C29H43F3N6O8 and a molecular weight of 660.69 g/mol. Its IUPAC name is 2-[[2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-(4,4,4-trifluoro-3-oxobutan-2-yl)hexanamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-(4,4,4-trifluoro-3-oxobutan-2-yl)hexanamide
• PubChem CID: 153209815
• Molecular Formula: C29H43F3N6O8
• Molecular Weight: 660.69 g/mol
• Exact Mass: 660.31
• IUPAC Name: 2-[[2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-(4,4,4-trifluoro-3-oxobutan-2-yl)hexanamide
• SMILES: CC(=O)N[C@@H](CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C
• InChI: InChI=1S/C29H43F3N6O8/c1-15(2)23(28(46)36-20(7-5-6-12-33)25(43)34-16(3)24(42)29(30,31)32)38-26(44)21(13-18-8-10-19(41)11-9-18)37-27(45)22(14-39)35-17(4)40/h8-11,15-16,20-23,39,41H,5-7,12-14,33H2,1-4H3,(H,34,43)(H,35,40)(H,36,46)(H,37,45)(H,38,44)/t16?,20?,21?,22-,23?/m0/s1
• InChIKey: WLOINXLUFSWYBC-ILURHBKOSA-N
• XLogP: -0.69
• TPSA: 229.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.69
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-(4,4,4-trifluoro-3-oxobutan-2-yl)hexanamide?

The IUPAC name of 2-[[2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-(4,4,4-trifluoro-3-oxobutan-2-yl)hexanamide (CID 153209815) is 2-[[2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-(4,4,4-trifluoro-3-oxobutan-2-yl)hexanamide.

What is the SMILES notation for 2-[[2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-(4,4,4-trifluoro-3-oxobutan-2-yl)hexanamide?

The canonical SMILES for 2-[[2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-(4,4,4-trifluoro-3-oxobutan-2-yl)hexanamide is CC(=O)N[C@@H](CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C.

What is the InChIKey of 2-[[2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-(4,4,4-trifluoro-3-oxobutan-2-yl)hexanamide?

The InChIKey is WLOINXLUFSWYBC-ILURHBKOSA-N. The full InChI is InChI=1S/C29H43F3N6O8/c1-15(2)23(28(46)36-20(7-5-6-12-33)25(43)34-16(3)24(42)29(30,31)32)38-26(44)21(13-18-8-10-19(41)11-9-18)37-27(45)22(14-39)35-17(4)40/h8-11,15-16,20-23,39,41H,5-7,12-14,33H2,1-4H3,(H,34,43)(H,35,40)(H,36,46)(H,37,45)(H,38,44)/t16?,20?,21?,22-,23?/m0/s1.

What are the key properties of 2-[[2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-(4,4,4-trifluoro-3-oxobutan-2-yl)hexanamide?

2-[[2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-(4,4,4-trifluoro-3-oxobutan-2-yl)hexanamide has a molecular weight of 660.69 g/mol, XLogP of -0.69, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-(4,4,4-trifluoro-3-oxobutan-2-yl)hexanamide is sourced from PubChem (CID 153209815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).