(4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid

C27H33F3N2O7 — CID 151502801

IUPAC(4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid
SMILESCOc1ccc(OC(F)(F)F)cc1CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)O)C(C)C
InChIInChI=1S/C27H33F3N2O7/c1-16(2)25(32-23(34)15-18-14-19(39-27(28,29)30)9-11-22(18)38-3)26(37)31-20(21(33)10-12-24(35)36)13-17-7-5-4-6-8-17/h4-9,11,14,16,20-21,25,33H,10,12-13,15H2,1-3H3,(H,31,37)(H,32,34)(H,35,36)/t20-,21-,25-/m0/s1
InChIKeyPQTZTYPNBJZNFW-WATLYSKOSA-N
MW554.56 g/mol
LogP3.23
Rot. Bonds14

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

(4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid (PubChem CID 151502801) has the molecular formula C27H33F3N2O7 and a molecular weight of 554.56 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-phenylhexanoic acid.

Molecular Properties

Compound Name(4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid
PubChem CID151502801
Molecular FormulaC27H33F3N2O7
Molecular Weight554.56 g/mol
Exact Mass554.22
IUPAC Name(4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid
SMILESCOc1ccc(OC(F)(F)F)cc1CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)O)C(C)C
InChIInChI=1S/C27H33F3N2O7/c1-16(2)25(32-23(34)15-18-14-19(39-27(28,29)30)9-11-22(18)38-3)26(37)31-20(21(33)10-12-24(35)36)13-17-7-5-4-6-8-17/h4-9,11,14,16,20-21,25,33H,10,12-13,15H2,1-3H3,(H,31,37)(H,32,34)(H,35,36)/t20-,21-,25-/m0/s1
InChIKeyPQTZTYPNBJZNFW-WATLYSKOSA-N
XLogP3.23
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.56
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-phenyl-N-(2-phenylethyl)hexanamide
CID 86582484
(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
(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-naphthalen-2-ylacetyl)amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide
CID 175064569
5-[[2-[(2,2-diphenylacetyl)amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenylhexanoic acid
CID 175059949
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
(3S,4S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxypentanoic acid
CID 137347926
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
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-phenylhexanoic acid?
The IUPAC name of (4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid (CID 151502801) is (4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid.
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-phenylhexanoic acid?
The canonical SMILES for (4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid is COc1ccc(OC(F)(F)F)cc1CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)O)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-phenylhexanoic acid?
The InChIKey is PQTZTYPNBJZNFW-WATLYSKOSA-N. The full InChI is InChI=1S/C27H33F3N2O7/c1-16(2)25(32-23(34)15-18-14-19(39-27(28,29)30)9-11-22(18)38-3)26(37)31-20(21(33)10-12-24(35)36)13-17-7-5-4-6-8-17/h4-9,11,14,16,20-21,25,33H,10,12-13,15H2,1-3H3,(H,31,37)(H,32,34)(H,35,36)/t20-,21-,25-/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-phenylhexanoic acid?
(4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid has a molecular weight of 554.56 g/mol, XLogP of 3.23, 14 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-phenylhexanoic acid is sourced from PubChem (CID 151502801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).