benzyl (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate

C36H43ClFNO6 — CID 122485512

IUPACbenzyl (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)C[C@@](C)(COC1CCCCO1)C(=O)OCc1ccccc1
InChIInChI=1S/C36H43ClFNO6/c1-35(2,3)45-34(41)39-29(20-25-13-15-27(16-14-25)30-21-28(37)17-18-31(30)38)22-36(4,24-44-32-12-8-9-19-42-32)33(40)43-23-26-10-6-5-7-11-26/h5-7,10-11,13-18,21,29,32H,8-9,12,19-20,22-24H2,1-4H3,(H,39,41)/t29-,32?,36+/m1/s1
InChIKeyRNAMVZQRJQDLAN-ZBCFSILBSA-N
MW640.19 g/mol
LogP8.26
Rot. Bonds12

About benzyl (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate

benzyl (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate (PubChem CID 122485512) has the molecular formula C36H43ClFNO6 and a molecular weight of 640.19 g/mol. Its IUPAC name is benzyl (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate.

Molecular Properties

Compound Namebenzyl (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate
PubChem CID122485512
Molecular FormulaC36H43ClFNO6
Molecular Weight640.19 g/mol
Exact Mass639.28
IUPAC Namebenzyl (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)C[C@@](C)(COC1CCCCO1)C(=O)OCc1ccccc1
InChIInChI=1S/C36H43ClFNO6/c1-35(2,3)45-34(41)39-29(20-25-13-15-27(16-14-25)30-21-28(37)17-18-31(30)38)22-36(4,24-44-32-12-8-9-19-42-32)33(40)43-23-26-10-6-5-7-11-26/h5-7,10-11,13-18,21,29,32H,8-9,12,19-20,22-24H2,1-4H3,(H,39,41)/t29-,32?,36+/m1/s1
InChIKeyRNAMVZQRJQDLAN-ZBCFSILBSA-N
XLogP8.26
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.19
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate with MolForge

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Related Compounds

benzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 167067758
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123473819
benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate
CID 169283537
ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607556
CID 159371508
CID 159371508
benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate
CID 129189570
tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(2,2,5-trimethyl-4-methylidene-6-oxo-1,3-dioxan-5-yl)propan-2-yl]carbamate
CID 118287431
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid
CID 122447009
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123396021
tert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 57055042
(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid
CID 134170662
CID 159371507
CID 159371507

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate?
The IUPAC name of benzyl (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate (CID 122485512) is benzyl (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate.
What is the SMILES notation for benzyl (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate?
The canonical SMILES for benzyl (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate is CC(C)(C)OC(=O)N[C@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)C[C@@](C)(COC1CCCCO1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate?
The InChIKey is RNAMVZQRJQDLAN-ZBCFSILBSA-N. The full InChI is InChI=1S/C36H43ClFNO6/c1-35(2,3)45-34(41)39-29(20-25-13-15-27(16-14-25)30-21-28(37)17-18-31(30)38)22-36(4,24-44-32-12-8-9-19-42-32)33(40)43-23-26-10-6-5-7-11-26/h5-7,10-11,13-18,21,29,32H,8-9,12,19-20,22-24H2,1-4H3,(H,39,41)/t29-,32?,36+/m1/s1.
What are the key properties of benzyl (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate?
benzyl (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate has a molecular weight of 640.19 g/mol, XLogP of 8.26, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate is sourced from PubChem (CID 122485512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).