(2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]pent-4-enyl]pent-4-ene-1,3-diol

C25H33NO2 — CID 135032794

IUPAC(2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]pent-4-enyl]pent-4-ene-1,3-diol
SMILESC=CCC[C@@H]([C@@H](CO)[C@H](O)C=C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C25H33NO2/c1-4-6-17-24(23(19-27)25(28)5-2)26(18-21-13-9-7-10-14-21)20(3)22-15-11-8-12-16-22/h4-5,7-16,20,23-25,27-28H,1-2,6,17-19H2,3H3/t20-,23+,24-,25+/m0/s1
InChIKeySJQVPZGGPJDJPF-WQDFSMHNSA-N
MW379.54 g/mol
LogP4.74
Rot. Bonds12

About (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]pent-4-enyl]pent-4-ene-1,3-diol

(2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]pent-4-enyl]pent-4-ene-1,3-diol (PubChem CID 135032794) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]pent-4-enyl]pent-4-ene-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]pent-4-enyl]pent-4-ene-1,3-diol
PubChem CID135032794
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name(2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]pent-4-enyl]pent-4-ene-1,3-diol
SMILESC=CCC[C@@H]([C@@H](CO)[C@H](O)C=C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C25H33NO2/c1-4-6-17-24(23(19-27)25(28)5-2)26(18-21-13-9-7-10-14-21)20(3)22-15-11-8-12-16-22/h4-5,7-16,20,23-25,27-28H,1-2,6,17-19H2,3H3/t20-,23+,24-,25+/m0/s1
InChIKeySJQVPZGGPJDJPF-WQDFSMHNSA-N
XLogP4.74
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate
CID 135033167
(3R,4R,5R)-5-[benzyl-[(1R)-1-phenylethyl]amino]-4-phenylmethoxy-6-tri(propan-2-yl)silyloxyhex-1-en-3-ol
CID 71681121
(2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]propanal
CID 101191721
(2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-2-phenylacetaldehyde
CID 101191724
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
(2S)-2-[benzyl-[(1E)-1-phenylhexa-1,5-dien-3-yl]amino]-2-phenylethanol
CID 100951400
(2R)-2-[benzyl-[(E,2R)-5,5-dimethylhex-3-en-2-yl]amino]-2-phenylethanol
CID 11267709
methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate
CID 10023243
(E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid
CID 72949507
tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate
CID 132542796
(E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol
CID 10364549
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate
CID 11089968

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]pent-4-enyl]pent-4-ene-1,3-diol?
The IUPAC name of (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]pent-4-enyl]pent-4-ene-1,3-diol (CID 135032794) is (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]pent-4-enyl]pent-4-ene-1,3-diol.
What is the SMILES notation for (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]pent-4-enyl]pent-4-ene-1,3-diol?
The canonical SMILES for (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]pent-4-enyl]pent-4-ene-1,3-diol is C=CCC[C@@H]([C@@H](CO)[C@H](O)C=C)N(Cc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]pent-4-enyl]pent-4-ene-1,3-diol?
The InChIKey is SJQVPZGGPJDJPF-WQDFSMHNSA-N. The full InChI is InChI=1S/C25H33NO2/c1-4-6-17-24(23(19-27)25(28)5-2)26(18-21-13-9-7-10-14-21)20(3)22-15-11-8-12-16-22/h4-5,7-16,20,23-25,27-28H,1-2,6,17-19H2,3H3/t20-,23+,24-,25+/m0/s1.
What are the key properties of (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]pent-4-enyl]pent-4-ene-1,3-diol?
(2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]pent-4-enyl]pent-4-ene-1,3-diol has a molecular weight of 379.54 g/mol, XLogP of 4.74, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]pent-4-enyl]pent-4-ene-1,3-diol is sourced from PubChem (CID 135032794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).