(4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenyl-N-(2-phenylethyl)hexanamide

C35H42F3N3O6 — CID 86582484

IUPAC(4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenyl-N-(2-phenylethyl)hexanamide
SMILESCOc1ccc(OC(F)(F)F)cc1CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NCCc1ccccc1)C(C)C
InChIInChI=1S/C35H42F3N3O6/c1-23(2)33(41-32(44)22-26-21-27(47-35(36,37)38)14-16-30(26)46-3)34(45)40-28(20-25-12-8-5-9-13-25)29(42)15-17-31(43)39-19-18-24-10-6-4-7-11-24/h4-14,16,21,23,28-29,33,42H,15,17-20,22H2,1-3H3,(H,39,43)(H,40,45)(H,41,44)/t28-,29-,33-/m0/s1
InChIKeyBVYNJOYUTUHWGM-DWDWHFOYSA-N
MW657.73 g/mol
LogP4.50
Rot. Bonds17

About (4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenyl-N-(2-phenylethyl)hexanamide

(4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenyl-N-(2-phenylethyl)hexanamide (PubChem CID 86582484) has the molecular formula C35H42F3N3O6 and a molecular weight of 657.73 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenyl-N-(2-phenylethyl)hexanamide.

Molecular Properties

Compound Name(4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenyl-N-(2-phenylethyl)hexanamide
PubChem CID86582484
Molecular FormulaC35H42F3N3O6
Molecular Weight657.73 g/mol
Exact Mass657.30
IUPAC Name(4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenyl-N-(2-phenylethyl)hexanamide
SMILESCOc1ccc(OC(F)(F)F)cc1CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NCCc1ccccc1)C(C)C
InChIInChI=1S/C35H42F3N3O6/c1-23(2)33(41-32(44)22-26-21-27(47-35(36,37)38)14-16-30(26)46-3)34(45)40-28(20-25-12-8-5-9-13-25)29(42)15-17-31(43)39-19-18-24-10-6-4-7-11-24/h4-14,16,21,23,28-29,33,42H,15,17-20,22H2,1-3H3,(H,39,43)(H,40,45)(H,41,44)/t28-,29-,33-/m0/s1
InChIKeyBVYNJOYUTUHWGM-DWDWHFOYSA-N
XLogP4.50
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.73
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenyl-N-(2-phenylethyl)hexanamide with MolForge

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Related Compounds

(4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid
CID 151502801
(4S,5S)-5-[[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide
CID 137482990
(4S,5S)-4-hydroxy-5-[[3-methyl-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide
CID 175066846
(2S)-2-[[(2S,3S)-2-[[(4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 140717989
4-hydroxy-5-[[2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide
CID 175345501
3-methyl-N-(5-oxo-1-phenylheptan-2-yl)-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanamide
CID 130374045
(2S)-2-[[(2S,3S)-2-[[3-hydroxy-4-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 118293222
2-(5-fluoro-2-methoxyphenyl)-N-(2-phenylethyl)acetamide
CID 110767149
methyl (2S)-2-[[(2S)-2-[[(4S,5S)-5-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-hydroxy-6-phenylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 46936917
(4S,5S)-4-hydroxy-5-[[3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide
CID 175064569
(3S,4S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxypentanoic acid
CID 137347926
methyl 2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997187

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenyl-N-(2-phenylethyl)hexanamide?
The IUPAC name of (4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenyl-N-(2-phenylethyl)hexanamide (CID 86582484) is (4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenyl-N-(2-phenylethyl)hexanamide.
What is the SMILES notation for (4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenyl-N-(2-phenylethyl)hexanamide?
The canonical SMILES for (4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenyl-N-(2-phenylethyl)hexanamide is COc1ccc(OC(F)(F)F)cc1CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NCCc1ccccc1)C(C)C.
What is the InChIKey of (4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenyl-N-(2-phenylethyl)hexanamide?
The InChIKey is BVYNJOYUTUHWGM-DWDWHFOYSA-N. The full InChI is InChI=1S/C35H42F3N3O6/c1-23(2)33(41-32(44)22-26-21-27(47-35(36,37)38)14-16-30(26)46-3)34(45)40-28(20-25-12-8-5-9-13-25)29(42)15-17-31(43)39-19-18-24-10-6-4-7-11-24/h4-14,16,21,23,28-29,33,42H,15,17-20,22H2,1-3H3,(H,39,43)(H,40,45)(H,41,44)/t28-,29-,33-/m0/s1.
What are the key properties of (4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenyl-N-(2-phenylethyl)hexanamide?
(4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenyl-N-(2-phenylethyl)hexanamide has a molecular weight of 657.73 g/mol, XLogP of 4.50, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenyl-N-(2-phenylethyl)hexanamide is sourced from PubChem (CID 86582484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).