methyl (2S,3S,5S)-2-(cyclohexylmethyl)-3-fluoro-7-methyl-4-oxo-5-(tritylamino)octanoate

C36H44FNO3 — CID 15386778

IUPACmethyl (2S,3S,5S)-2-(cyclohexylmethyl)-3-fluoro-7-methyl-4-oxo-5-(tritylamino)octanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)[C@H](F)C(=O)[C@H](CC(C)C)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H44FNO3/c1-26(2)24-32(34(39)33(37)31(35(40)41-3)25-27-16-8-4-9-17-27)38-36(28-18-10-5-11-19-28,29-20-12-6-13-21-29)30-22-14-7-15-23-30/h5-7,10-15,18-23,26-27,31-33,38H,4,8-9,16-17,24-25H2,1-3H3/t31-,32+,33+/m1/s1
InChIKeyPMMWUWCSWNAQMF-CEUYOYMZSA-N
MW557.75 g/mol
LogP7.65
Rot. Bonds13

About methyl (2S,3S,5S)-2-(cyclohexylmethyl)-3-fluoro-7-methyl-4-oxo-5-(tritylamino)octanoate

methyl (2S,3S,5S)-2-(cyclohexylmethyl)-3-fluoro-7-methyl-4-oxo-5-(tritylamino)octanoate (PubChem CID 15386778) has the molecular formula C36H44FNO3 and a molecular weight of 557.75 g/mol. Its IUPAC name is methyl (2S,3S,5S)-2-(cyclohexylmethyl)-3-fluoro-7-methyl-4-oxo-5-(tritylamino)octanoate.

Molecular Properties

Compound Namemethyl (2S,3S,5S)-2-(cyclohexylmethyl)-3-fluoro-7-methyl-4-oxo-5-(tritylamino)octanoate
PubChem CID15386778
Molecular FormulaC36H44FNO3
Molecular Weight557.75 g/mol
Exact Mass557.33
IUPAC Namemethyl (2S,3S,5S)-2-(cyclohexylmethyl)-3-fluoro-7-methyl-4-oxo-5-(tritylamino)octanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)[C@H](F)C(=O)[C@H](CC(C)C)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H44FNO3/c1-26(2)24-32(34(39)33(37)31(35(40)41-3)25-27-16-8-4-9-17-27)38-36(28-18-10-5-11-19-28,29-20-12-6-13-21-29)30-22-14-7-15-23-30/h5-7,10-15,18-23,26-27,31-33,38H,4,8-9,16-17,24-25H2,1-3H3/t31-,32+,33+/m1/s1
InChIKeyPMMWUWCSWNAQMF-CEUYOYMZSA-N
XLogP7.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.75
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,5S)-2-(cyclohexylmethyl)-3-fluoro-7-methyl-4-oxo-5-(tritylamino)octanoate?
The IUPAC name of methyl (2S,3S,5S)-2-(cyclohexylmethyl)-3-fluoro-7-methyl-4-oxo-5-(tritylamino)octanoate (CID 15386778) is methyl (2S,3S,5S)-2-(cyclohexylmethyl)-3-fluoro-7-methyl-4-oxo-5-(tritylamino)octanoate.
What is the SMILES notation for methyl (2S,3S,5S)-2-(cyclohexylmethyl)-3-fluoro-7-methyl-4-oxo-5-(tritylamino)octanoate?
The canonical SMILES for methyl (2S,3S,5S)-2-(cyclohexylmethyl)-3-fluoro-7-methyl-4-oxo-5-(tritylamino)octanoate is COC(=O)[C@H](CC1CCCCC1)[C@H](F)C(=O)[C@H](CC(C)C)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S,3S,5S)-2-(cyclohexylmethyl)-3-fluoro-7-methyl-4-oxo-5-(tritylamino)octanoate?
The InChIKey is PMMWUWCSWNAQMF-CEUYOYMZSA-N. The full InChI is InChI=1S/C36H44FNO3/c1-26(2)24-32(34(39)33(37)31(35(40)41-3)25-27-16-8-4-9-17-27)38-36(28-18-10-5-11-19-28,29-20-12-6-13-21-29)30-22-14-7-15-23-30/h5-7,10-15,18-23,26-27,31-33,38H,4,8-9,16-17,24-25H2,1-3H3/t31-,32+,33+/m1/s1.
What are the key properties of methyl (2S,3S,5S)-2-(cyclohexylmethyl)-3-fluoro-7-methyl-4-oxo-5-(tritylamino)octanoate?
methyl (2S,3S,5S)-2-(cyclohexylmethyl)-3-fluoro-7-methyl-4-oxo-5-(tritylamino)octanoate has a molecular weight of 557.75 g/mol, XLogP of 7.65, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,5S)-2-(cyclohexylmethyl)-3-fluoro-7-methyl-4-oxo-5-(tritylamino)octanoate is sourced from PubChem (CID 15386778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).