(4S,5S)-4-hydroxy-5-[[3-methyl-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide

C34H40F3N3O7 — CID 175066846

About (4S,5S)-4-hydroxy-5-[[3-methyl-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide

(4S,5S)-4-hydroxy-5-[[3-methyl-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide (PubChem CID 175066846) has the molecular formula C34H40F3N3O7 and a molecular weight of 659.70 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-5-[[3-methyl-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide.

Molecular Properties

• Compound Name: (4S,5S)-4-hydroxy-5-[[3-methyl-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide
• PubChem CID: 175066846
• Molecular Formula: C34H40F3N3O7
• Molecular Weight: 659.70 g/mol
• Exact Mass: 659.28
• IUPAC Name: (4S,5S)-4-hydroxy-5-[[3-methyl-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide
• SMILES: CC(C)C(NC(=O)Cc1cccc(OC(F)(F)F)c1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)O.NC(=O)Cc1ccccc1
• InChI: InChI=1S/C26H31F3N2O6.C8H9NO/c1-16(2)24(31-22(33)15-18-9-6-10-19(13-18)37-26(27,28)29)25(36)30-20(21(32)11-12-23(34)35)14-17-7-4-3-5-8-17;9-8(10)6-7-4-2-1-3-5-7/h3-10,13,16,20-21,24,32H,11-12,14-15H2,1-2H3,(H,30,36)(H,31,33)(H,34,35);1-5H,6H2,(H2,9,10)/t20-,21-,24?;/m0./s1
• InChIKey: HRMHIKHEPOQVDG-JKWHCSCVSA-N
• XLogP: 3.94
• TPSA: 168.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.70
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-hydroxy-5-[[3-methyl-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide?

The IUPAC name of (4S,5S)-4-hydroxy-5-[[3-methyl-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide (CID 175066846) is (4S,5S)-4-hydroxy-5-[[3-methyl-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide.

What is the SMILES notation for (4S,5S)-4-hydroxy-5-[[3-methyl-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide?

The canonical SMILES for (4S,5S)-4-hydroxy-5-[[3-methyl-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide is CC(C)C(NC(=O)Cc1cccc(OC(F)(F)F)c1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)O.NC(=O)Cc1ccccc1.

What is the InChIKey of (4S,5S)-4-hydroxy-5-[[3-methyl-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide?

The InChIKey is HRMHIKHEPOQVDG-JKWHCSCVSA-N. The full InChI is InChI=1S/C26H31F3N2O6.C8H9NO/c1-16(2)24(31-22(33)15-18-9-6-10-19(13-18)37-26(27,28)29)25(36)30-20(21(32)11-12-23(34)35)14-17-7-4-3-5-8-17;9-8(10)6-7-4-2-1-3-5-7/h3-10,13,16,20-21,24,32H,11-12,14-15H2,1-2H3,(H,30,36)(H,31,33)(H,34,35);1-5H,6H2,(H2,9,10)/t20-,21-,24?;/m0./s1.

What are the key properties of (4S,5S)-4-hydroxy-5-[[3-methyl-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide?

(4S,5S)-4-hydroxy-5-[[3-methyl-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide has a molecular weight of 659.70 g/mol, XLogP of 3.94, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-hydroxy-5-[[3-methyl-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide is sourced from PubChem (CID 175066846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).