(2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid

C33H41F3N2O6 — CID 69240350

IUPAC(2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2nc(CO[C@@H]3CCC[C@H](CN(Cc4ccccc4)[C@H](C(=O)O)C(C)C)C3)c(C)o2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H40N2O4.C2HF3O2/c1-21(2)29(31(34)35)33(18-24-9-6-5-7-10-24)19-25-11-8-12-27(17-25)36-20-28-23(4)37-30(32-28)26-15-13-22(3)14-16-26;3-2(4,5)1(6)7/h5-7,9-10,13-16,21,25,27,29H,8,11-12,17-20H2,1-4H3,(H,34,35);(H,6,7)/t25-,27+,29-;/m0./s1
InChIKeyHRHRSBDIFRKGPC-UNXORJANSA-N
MW618.69 g/mol
LogP7.28
Rot. Bonds11

About (2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69240350) has the molecular formula C33H41F3N2O6 and a molecular weight of 618.69 g/mol. Its IUPAC name is (2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID69240350
Molecular FormulaC33H41F3N2O6
Molecular Weight618.69 g/mol
Exact Mass618.29
IUPAC Name(2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2nc(CO[C@@H]3CCC[C@H](CN(Cc4ccccc4)[C@H](C(=O)O)C(C)C)C3)c(C)o2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H40N2O4.C2HF3O2/c1-21(2)29(31(34)35)33(18-24-9-6-5-7-10-24)19-25-11-8-12-27(17-25)36-20-28-23(4)37-30(32-28)26-15-13-22(3)14-16-26;3-2(4,5)1(6)7/h5-7,9-10,13-16,21,25,27,29H,8,11-12,17-20H2,1-4H3,(H,34,35);(H,6,7)/t25-,27+,29-;/m0./s1
InChIKeyHRHRSBDIFRKGPC-UNXORJANSA-N
XLogP7.28
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid
CID 69240351
(2S)-2-[benzoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid
CID 58934241
(2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid
CID 58934156
(2S)-3-methyl-2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid
CID 87749282
(2S)-2-[acetyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;tert-butyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]butanoate
CID 159902389
2-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]propanoic acid
CID 58934183
2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid
CID 58934194
2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid
CID 69244491
2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(thiophen-2-ylmethyl)amino]acetic acid
CID 69243485
1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]propan-2-one
CID 142936134
methyl 3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexane-1-carboxylate
CID 58934129
2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid
CID 59659183

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid (CID 69240350) is (2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid is Cc1ccc(-c2nc(CO[C@@H]3CCC[C@H](CN(Cc4ccccc4)[C@H](C(=O)O)C(C)C)C3)c(C)o2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HRHRSBDIFRKGPC-UNXORJANSA-N. The full InChI is InChI=1S/C31H40N2O4.C2HF3O2/c1-21(2)29(31(34)35)33(18-24-9-6-5-7-10-24)19-25-11-8-12-27(17-25)36-20-28-23(4)37-30(32-28)26-15-13-22(3)14-16-26;3-2(4,5)1(6)7/h5-7,9-10,13-16,21,25,27,29H,8,11-12,17-20H2,1-4H3,(H,34,35);(H,6,7)/t25-,27+,29-;/m0./s1.
What are the key properties of (2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 618.69 g/mol, XLogP of 7.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69240350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).