methyl (2S)-2-[[(3R,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoyl]amino]-3-hydroxypropanoate

C26H32FNO6 — CID 54417663

IUPACmethyl (2S)-2-[[(3R,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)C[C@H](O)C[C@@H](O)C=Cc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C26H32FNO6/c1-15-9-16(2)21(22(10-15)18-5-8-23(27)17(3)11-18)7-6-19(30)12-20(31)13-25(32)28-24(14-29)26(33)34-4/h5-11,19-20,24,29-31H,12-14H2,1-4H3,(H,28,32)/t19-,20+,24-/m0/s1
InChIKeyVYOIQBYUQQLLHY-ROKPMTFOSA-N
MW473.54 g/mol
LogP2.58
Rot. Bonds10

About methyl (2S)-2-[[(3R,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[(3R,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoyl]amino]-3-hydroxypropanoate (PubChem CID 54417663) has the molecular formula C26H32FNO6 and a molecular weight of 473.54 g/mol. Its IUPAC name is methyl (2S)-2-[[(3R,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3R,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoyl]amino]-3-hydroxypropanoate
PubChem CID54417663
Molecular FormulaC26H32FNO6
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Namemethyl (2S)-2-[[(3R,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)C[C@H](O)C[C@@H](O)C=Cc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C26H32FNO6/c1-15-9-16(2)21(22(10-15)18-5-8-23(27)17(3)11-18)7-6-19(30)12-20(31)13-25(32)28-24(14-29)26(33)34-4/h5-11,19-20,24,29-31H,12-14H2,1-4H3,(H,28,32)/t19-,20+,24-/m0/s1
InChIKeyVYOIQBYUQQLLHY-ROKPMTFOSA-N
XLogP2.58
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3R,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[(3R,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoyl]amino]-3-hydroxypropanoate (CID 54417663) is methyl (2S)-2-[[(3R,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[(3R,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[(3R,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)C[C@H](O)C[C@@H](O)C=Cc1c(C)cc(C)cc1-c1ccc(F)c(C)c1.
What is the InChIKey of methyl (2S)-2-[[(3R,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoyl]amino]-3-hydroxypropanoate?
The InChIKey is VYOIQBYUQQLLHY-ROKPMTFOSA-N. The full InChI is InChI=1S/C26H32FNO6/c1-15-9-16(2)21(22(10-15)18-5-8-23(27)17(3)11-18)7-6-19(30)12-20(31)13-25(32)28-24(14-29)26(33)34-4/h5-11,19-20,24,29-31H,12-14H2,1-4H3,(H,28,32)/t19-,20+,24-/m0/s1.
What are the key properties of methyl (2S)-2-[[(3R,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[(3R,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoyl]amino]-3-hydroxypropanoate has a molecular weight of 473.54 g/mol, XLogP of 2.58, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3R,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 54417663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).