benzyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[ethoxycarbonyl(2-methylpropanoyloxy)amino]pentanoate

C31H34ClFN2O6 — CID 118280449

IUPACbenzyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[ethoxycarbonyl(2-methylpropanoyloxy)amino]pentanoate
SMILESCCOC(=O)N(OC(=O)C(C)C)[C@H](C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H34ClFN2O6/c1-4-39-31(38)35(41-29(36)20(2)3)28(30(37)40-19-22-8-6-5-7-9-22)18-25(34)16-21-10-12-23(13-11-21)26-17-24(32)14-15-27(26)33/h5-15,17,20,25,28H,4,16,18-19,34H2,1-3H3/t25-,28-/m1/s1
InChIKeyRFHPTGFRDKVBMR-LEAFIULHSA-N
MW585.07 g/mol
LogP6.09
Rot. Bonds11

About benzyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[ethoxycarbonyl(2-methylpropanoyloxy)amino]pentanoate

benzyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[ethoxycarbonyl(2-methylpropanoyloxy)amino]pentanoate (PubChem CID 118280449) has the molecular formula C31H34ClFN2O6 and a molecular weight of 585.07 g/mol. Its IUPAC name is benzyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[ethoxycarbonyl(2-methylpropanoyloxy)amino]pentanoate.

Molecular Properties

Compound Namebenzyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[ethoxycarbonyl(2-methylpropanoyloxy)amino]pentanoate
PubChem CID118280449
Molecular FormulaC31H34ClFN2O6
Molecular Weight585.07 g/mol
Exact Mass584.21
IUPAC Namebenzyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[ethoxycarbonyl(2-methylpropanoyloxy)amino]pentanoate
SMILESCCOC(=O)N(OC(=O)C(C)C)[C@H](C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H34ClFN2O6/c1-4-39-31(38)35(41-29(36)20(2)3)28(30(37)40-19-22-8-6-5-7-9-22)18-25(34)16-21-10-12-23(13-11-21)26-17-24(32)14-15-27(26)33/h5-15,17,20,25,28H,4,16,18-19,34H2,1-3H3/t25-,28-/m1/s1
InChIKeyRFHPTGFRDKVBMR-LEAFIULHSA-N
XLogP6.09
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.07
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[ethoxycarbonyl(2-methylpropanoyloxy)amino]pentanoate?
The IUPAC name of benzyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[ethoxycarbonyl(2-methylpropanoyloxy)amino]pentanoate (CID 118280449) is benzyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[ethoxycarbonyl(2-methylpropanoyloxy)amino]pentanoate.
What is the SMILES notation for benzyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[ethoxycarbonyl(2-methylpropanoyloxy)amino]pentanoate?
The canonical SMILES for benzyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[ethoxycarbonyl(2-methylpropanoyloxy)amino]pentanoate is CCOC(=O)N(OC(=O)C(C)C)[C@H](C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[ethoxycarbonyl(2-methylpropanoyloxy)amino]pentanoate?
The InChIKey is RFHPTGFRDKVBMR-LEAFIULHSA-N. The full InChI is InChI=1S/C31H34ClFN2O6/c1-4-39-31(38)35(41-29(36)20(2)3)28(30(37)40-19-22-8-6-5-7-9-22)18-25(34)16-21-10-12-23(13-11-21)26-17-24(32)14-15-27(26)33/h5-15,17,20,25,28H,4,16,18-19,34H2,1-3H3/t25-,28-/m1/s1.
What are the key properties of benzyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[ethoxycarbonyl(2-methylpropanoyloxy)amino]pentanoate?
benzyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[ethoxycarbonyl(2-methylpropanoyloxy)amino]pentanoate has a molecular weight of 585.07 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[ethoxycarbonyl(2-methylpropanoyloxy)amino]pentanoate is sourced from PubChem (CID 118280449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).