[(2R,3S)-2-(benzylamino)-3-(dibenzylamino)-4-phenylbutyl] (E)-3-phenylprop-2-enoate

C40H40N2O2 — CID 11455987

IUPAC[(2R,3S)-2-(benzylamino)-3-(dibenzylamino)-4-phenylbutyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OC[C@H](NCc1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C40H40N2O2/c43-40(27-26-33-16-6-1-7-17-33)44-32-38(41-29-35-20-10-3-11-21-35)39(28-34-18-8-2-9-19-34)42(30-36-22-12-4-13-23-36)31-37-24-14-5-15-25-37/h1-27,38-39,41H,28-32H2/b27-26+/t38-,39-/m0/s1
InChIKeyVEOIRRHOMFUKJW-UYUFRVLVSA-N
MW580.77 g/mol
LogP7.72
Rot. Bonds15

About [(2R,3S)-2-(benzylamino)-3-(dibenzylamino)-4-phenylbutyl] (E)-3-phenylprop-2-enoate

[(2R,3S)-2-(benzylamino)-3-(dibenzylamino)-4-phenylbutyl] (E)-3-phenylprop-2-enoate (PubChem CID 11455987) has the molecular formula C40H40N2O2 and a molecular weight of 580.77 g/mol. Its IUPAC name is [(2R,3S)-2-(benzylamino)-3-(dibenzylamino)-4-phenylbutyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3S)-2-(benzylamino)-3-(dibenzylamino)-4-phenylbutyl] (E)-3-phenylprop-2-enoate
PubChem CID11455987
Molecular FormulaC40H40N2O2
Molecular Weight580.77 g/mol
Exact Mass580.31
IUPAC Name[(2R,3S)-2-(benzylamino)-3-(dibenzylamino)-4-phenylbutyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OC[C@H](NCc1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C40H40N2O2/c43-40(27-26-33-16-6-1-7-17-33)44-32-38(41-29-35-20-10-3-11-21-35)39(28-34-18-8-2-9-19-34)42(30-36-22-12-4-13-23-36)31-37-24-14-5-15-25-37/h1-27,38-39,41H,28-32H2/b27-26+/t38-,39-/m0/s1
InChIKeyVEOIRRHOMFUKJW-UYUFRVLVSA-N
XLogP7.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] pent-2-enoate
CID 57354978
[2-(dibenzylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860757
2-[benzyl(methyl)amino]ethyl 3-phenylprop-2-enoate
CID 2908391
3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate
CID 57073283
methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate
CID 54051865
[(2S)-2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534410
(2-hydroxy-3-oxo-3-phenylpropyl) (E)-3-phenylprop-2-enoate
CID 11197215
[2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
CID 71619029
amino 3-phenylprop-2-enoate
CID 67189797
(E)-N-benzyl-2-(dibenzylamino)-4-phenylbut-3-enamide
CID 20870717
(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(benzylamino)-3-(dibenzylamino)-4-phenylbutyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2R,3S)-2-(benzylamino)-3-(dibenzylamino)-4-phenylbutyl] (E)-3-phenylprop-2-enoate (CID 11455987) is [(2R,3S)-2-(benzylamino)-3-(dibenzylamino)-4-phenylbutyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2R,3S)-2-(benzylamino)-3-(dibenzylamino)-4-phenylbutyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2R,3S)-2-(benzylamino)-3-(dibenzylamino)-4-phenylbutyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OC[C@H](NCc1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2R,3S)-2-(benzylamino)-3-(dibenzylamino)-4-phenylbutyl] (E)-3-phenylprop-2-enoate?
The InChIKey is VEOIRRHOMFUKJW-UYUFRVLVSA-N. The full InChI is InChI=1S/C40H40N2O2/c43-40(27-26-33-16-6-1-7-17-33)44-32-38(41-29-35-20-10-3-11-21-35)39(28-34-18-8-2-9-19-34)42(30-36-22-12-4-13-23-36)31-37-24-14-5-15-25-37/h1-27,38-39,41H,28-32H2/b27-26+/t38-,39-/m0/s1.
What are the key properties of [(2R,3S)-2-(benzylamino)-3-(dibenzylamino)-4-phenylbutyl] (E)-3-phenylprop-2-enoate?
[(2R,3S)-2-(benzylamino)-3-(dibenzylamino)-4-phenylbutyl] (E)-3-phenylprop-2-enoate has a molecular weight of 580.77 g/mol, XLogP of 7.72, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(benzylamino)-3-(dibenzylamino)-4-phenylbutyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 11455987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).