ethyl (2R,4R)-2-azido-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C24H27Cl2FN4O4 — CID 118260756

IUPACethyl (2R,4R)-2-azido-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCOC(=O)[C@@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1Cl)NC(=O)OC(C)(C)C)N=[N+]=[N-]
InChIInChI=1S/C24H27Cl2FN4O4/c1-5-34-22(32)21(30-31-28)13-17(29-23(33)35-24(2,3)4)10-15-7-6-14(11-19(15)26)18-12-16(25)8-9-20(18)27/h6-9,11-12,17,21H,5,10,13H2,1-4H3,(H,29,33)/t17-,21-/m1/s1
InChIKeyFWBMPBOZHHBDKD-DYESRHJHSA-N
MW525.41 g/mol
LogP6.87
Rot. Bonds9

About ethyl (2R,4R)-2-azido-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

ethyl (2R,4R)-2-azido-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 118260756) has the molecular formula C24H27Cl2FN4O4 and a molecular weight of 525.41 g/mol. Its IUPAC name is ethyl (2R,4R)-2-azido-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nameethyl (2R,4R)-2-azido-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID118260756
Molecular FormulaC24H27Cl2FN4O4
Molecular Weight525.41 g/mol
Exact Mass524.14
IUPAC Nameethyl (2R,4R)-2-azido-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCOC(=O)[C@@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1Cl)NC(=O)OC(C)(C)C)N=[N+]=[N-]
InChIInChI=1S/C24H27Cl2FN4O4/c1-5-34-22(32)21(30-31-28)13-17(29-23(33)35-24(2,3)4)10-15-7-6-14(11-19(15)26)18-12-16(25)8-9-20(18)27/h6-9,11-12,17,21H,5,10,13H2,1-4H3,(H,29,33)/t17-,21-/m1/s1
InChIKeyFWBMPBOZHHBDKD-DYESRHJHSA-N
XLogP6.87
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.41
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607556
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123396021
ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 118260957
[(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethoxycarbonyl-1-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] sulfite
CID 118252244
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123473819
benzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 167067758
ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 175095640
tert-butyl N-[(2S)-1-amino-3-(2-chloro-4-hydroxyphenyl)propan-2-yl]carbamate
CID 139568859
ethyl (2R,4R)-2-azido-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(4-propan-2-yl-1,3-oxazol-2-yl)hexanoate
CID 159467561
ethyl (2S)-3-(2-fluoro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139770275
2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 123834349
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-2-azido-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of ethyl (2R,4R)-2-azido-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 118260756) is ethyl (2R,4R)-2-azido-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for ethyl (2R,4R)-2-azido-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for ethyl (2R,4R)-2-azido-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCOC(=O)[C@@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1Cl)NC(=O)OC(C)(C)C)N=[N+]=[N-].
What is the InChIKey of ethyl (2R,4R)-2-azido-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is FWBMPBOZHHBDKD-DYESRHJHSA-N. The full InChI is InChI=1S/C24H27Cl2FN4O4/c1-5-34-22(32)21(30-31-28)13-17(29-23(33)35-24(2,3)4)10-15-7-6-14(11-19(15)26)18-12-16(25)8-9-20(18)27/h6-9,11-12,17,21H,5,10,13H2,1-4H3,(H,29,33)/t17-,21-/m1/s1.
What are the key properties of ethyl (2R,4R)-2-azido-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
ethyl (2R,4R)-2-azido-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 525.41 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-2-azido-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 118260756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).