N-[[1-[11-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]undecanoyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C51H63F3N8O6S — CID 168875927

About N-[[1-[11-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]undecanoyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[[1-[11-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]undecanoyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 168875927) has the molecular formula C51H63F3N8O6S and a molecular weight of 973.18 g/mol. Its IUPAC name is N-[[1-[11-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]undecanoyl]-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-[11-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]undecanoyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
• PubChem CID: 168875927
• Molecular Formula: C51H63F3N8O6S
• Molecular Weight: 973.18 g/mol
• Exact Mass: 972.45
• IUPAC Name: N-[[1-[11-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]undecanoyl]-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)NCCCCCCCCCCC(=O)N1CCC(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)(c2nc(-c3ccccc3)cs2)CC1
• InChI: InChI=1S/C51H63F3N8O6S/c1-34(2)42(59-47(67)43(64)39(55)30-35-18-11-9-12-19-35)46(66)56-27-16-8-6-4-3-5-7-15-24-41(63)62-28-25-50(26-29-62,49-58-40(32-69-49)36-20-13-10-14-21-36)33-57-45(65)38-23-17-22-37(31-38)44-60-48(68-61-44)51(52,53)54/h9-14,17-23,31-32,34,39,42-43,64H,3-8,15-16,24-30,33,55H2,1-2H3,(H,56,66)(H,57,65)(H,59,67)/t39-,42+,43+/m1/s1
• InChIKey: CRQUHYXTWLBHEL-LRLQGTHASA-N
• XLogP: 7.87
• TPSA: 205.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.18
LogP ≤ 5	7.87
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-[11-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]undecanoyl]-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-[11-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]undecanoyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 168875927) is N-[[1-[11-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]undecanoyl]-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-[11-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]undecanoyl]-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-[11-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]undecanoyl]-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)NCCCCCCCCCCC(=O)N1CCC(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)(c2nc(-c3ccccc3)cs2)CC1.

What is the InChIKey of N-[[1-[11-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]undecanoyl]-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 CRQUHYXTWLBHEL-LRLQGTHASA-N. The full InChI is InChI=1S/C51H63F3N8O6S/c1-34(2)42(59-47(67)43(64)39(55)30-35-18-11-9-12-19-35)46(66)56-27-16-8-6-4-3-5-7-15-24-41(63)62-28-25-50(26-29-62,49-58-40(32-69-49)36-20-13-10-14-21-36)33-57-45(65)38-23-17-22-37(31-38)44-60-48(68-61-44)51(52,53)54/h9-14,17-23,31-32,34,39,42-43,64H,3-8,15-16,24-30,33,55H2,1-2H3,(H,56,66)(H,57,65)(H,59,67)/t39-,42+,43+/m1/s1.

What are the key properties of N-[[1-[11-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]undecanoyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

N-[[1-[11-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]undecanoyl]-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 973.18 g/mol, XLogP of 7.87, 24 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[11-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]undecanoyl]-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 168875927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).