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

C46H53F3N8O6S — CID 168875924

IUPACN-[[1-[6-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCC(C)[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCCCCC(=O)N1CCC(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)(c2nc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C46H53F3N8O6S/c1-29(2)37(54-42(62)38(59)34(50)25-30-13-6-3-7-14-30)41(61)51-22-11-5-10-19-36(58)57-23-20-45(21-24-57,44-53-35(27-64-44)31-15-8-4-9-16-31)28-52-40(60)33-18-12-17-32(26-33)39-55-43(63-56-39)46(47,48)49/h3-4,6-9,12-18,26-27,29,34,37-38,59H,5,10-11,19-25,28,50H2,1-2H3,(H,51,61)(H,52,60)(H,54,62)/t34-,37+,38+/m1/s1
InChIKeyIEIOXUQNJJEQCO-FTMYYPKXSA-N
MW903.04 g/mol
LogP5.92
Rot. Bonds19

About N-[[1-[6-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]-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]hexanoyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 168875924) has the molecular formula C46H53F3N8O6S and a molecular weight of 903.04 g/mol. Its IUPAC name is N-[[1-[6-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]-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 NameN-[[1-[6-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID168875924
Molecular FormulaC46H53F3N8O6S
Molecular Weight903.04 g/mol
Exact Mass902.38
IUPAC NameN-[[1-[6-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCC(C)[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCCCCC(=O)N1CCC(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)(c2nc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C46H53F3N8O6S/c1-29(2)37(54-42(62)38(59)34(50)25-30-13-6-3-7-14-30)41(61)51-22-11-5-10-19-36(58)57-23-20-45(21-24-57,44-53-35(27-64-44)31-15-8-4-9-16-31)28-52-40(60)33-18-12-17-32(26-33)39-55-43(63-56-39)46(47,48)49/h3-4,6-9,12-18,26-27,29,34,37-38,59H,5,10-11,19-25,28,50H2,1-2H3,(H,51,61)(H,52,60)(H,54,62)/t34-,37+,38+/m1/s1
InChIKeyIEIOXUQNJJEQCO-FTMYYPKXSA-N
XLogP5.92
TPSA205.67 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.04
LogP ≤ 55.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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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]hexanoyl]-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]hexanoyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 168875924) is N-[[1-[6-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]-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]hexanoyl]-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]hexanoyl]-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)NCCCCCC(=O)N1CCC(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]hexanoyl]-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 IEIOXUQNJJEQCO-FTMYYPKXSA-N. The full InChI is InChI=1S/C46H53F3N8O6S/c1-29(2)37(54-42(62)38(59)34(50)25-30-13-6-3-7-14-30)41(61)51-22-11-5-10-19-36(58)57-23-20-45(21-24-57,44-53-35(27-64-44)31-15-8-4-9-16-31)28-52-40(60)33-18-12-17-32(26-33)39-55-43(63-56-39)46(47,48)49/h3-4,6-9,12-18,26-27,29,34,37-38,59H,5,10-11,19-25,28,50H2,1-2H3,(H,51,61)(H,52,60)(H,54,62)/t34-,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]hexanoyl]-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]hexanoyl]-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 903.04 g/mol, XLogP of 5.92, 19 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]hexanoyl]-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 168875924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).