N-[[1-[6-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]hexyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C46H55F3N8O5S — CID 168875929

About N-[[1-[6-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]hexyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[[1-[6-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]hexyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 168875929) has the molecular formula C46H55F3N8O5S and a molecular weight of 889.06 g/mol. Its IUPAC name is N-[[1-[6-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]hexyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[[1-[6-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]hexyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
• PubChem CID: 168875929
• Molecular Formula: C46H55F3N8O5S
• Molecular Weight: 889.06 g/mol
• Exact Mass: 888.40
• IUPAC Name: N-[[1-[6-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]hexyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
• SMILES: CC(C)[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCCCCCN1CCC(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)(c2nc(-c3ccccc3)cs2)CC1
• InChI: InChI=1S/C46H55F3N8O5S/c1-30(2)37(54-42(61)38(58)35(50)26-31-14-7-5-8-15-31)41(60)51-22-11-3-4-12-23-57-24-20-45(21-25-57,44-53-36(28-63-44)32-16-9-6-10-17-32)29-52-40(59)34-19-13-18-33(27-34)39-55-43(62-56-39)46(47,48)49/h5-10,13-19,27-28,30,35,37-38,58H,3-4,11-12,20-26,29,50H2,1-2H3,(H,51,60)(H,52,59)(H,54,61)/t35-,37+,38+/m1/s1
• InChIKey: XVDCYZDROOKPHL-JSIAWMENSA-N
• XLogP: 6.39
• TPSA: 188.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.06
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[6-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]hexyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The IUPAC name of N-[[1-[6-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]hexyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 168875929) is N-[[1-[6-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]hexyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

What is the SMILES notation for N-[[1-[6-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]hexyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The canonical SMILES for N-[[1-[6-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]hexyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is CC(C)[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCCCCCN1CCC(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)(c2nc(-c3ccccc3)cs2)CC1.

What is the InChIKey of N-[[1-[6-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]hexyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The InChIKey is XVDCYZDROOKPHL-JSIAWMENSA-N. The full InChI is InChI=1S/C46H55F3N8O5S/c1-30(2)37(54-42(61)38(58)35(50)26-31-14-7-5-8-15-31)41(60)51-22-11-3-4-12-23-57-24-20-45(21-25-57,44-53-36(28-63-44)32-16-9-6-10-17-32)29-52-40(59)34-19-13-18-33(27-34)39-55-43(62-56-39)46(47,48)49/h5-10,13-19,27-28,30,35,37-38,58H,3-4,11-12,20-26,29,50H2,1-2H3,(H,51,60)(H,52,59)(H,54,61)/t35-,37+,38+/m1/s1.

What are the key properties of N-[[1-[6-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]hexyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

N-[[1-[6-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]hexyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 889.06 g/mol, XLogP of 6.39, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[6-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]hexyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 168875929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).