[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] pent-4-enoate

C29H36N2O5 — CID 4304504

IUPAC[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] pent-4-enoate
SMILESC=CCCC(=O)OC(CNC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C29H36N2O5/c1-3-5-17-28(34)36-26(24-15-10-7-11-16-24)21-30-29(35)25(12-4-2)20-27(33)31(18-19-32)22-23-13-8-6-9-14-23/h3-4,6-11,13-16,25-26,32H,1-2,5,12,17-22H2,(H,30,35)
InChIKeyIZKOYSJWRGJPLH-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.96
Rot. Bonds16

About [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] pent-4-enoate

[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] pent-4-enoate (PubChem CID 4304504) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] pent-4-enoate.

Molecular Properties

Compound Name[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] pent-4-enoate
PubChem CID4304504
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] pent-4-enoate
SMILESC=CCCC(=O)OC(CNC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C29H36N2O5/c1-3-5-17-28(34)36-26(24-15-10-7-11-16-24)21-30-29(35)25(12-4-2)20-27(33)31(18-19-32)22-23-13-8-6-9-14-23/h3-4,6-11,13-16,25-26,32H,1-2,5,12,17-22H2,(H,30,35)
InChIKeyIZKOYSJWRGJPLH-UHFFFAOYSA-N
XLogP3.96
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] pent-4-enoate
CID 6606788
[(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate
CID 6606791
(2R)-N'-benzyl-N'-(2-hydroxyethyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-2-prop-2-enylbutanediamide
CID 6607428
N'-benzyl-N,N'-bis(2-hydroxyethyl)-2-prop-2-enylbutanediamide
CID 4058759
1-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate
CID 4116323
[(1R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] pent-4-enoate
CID 6607609
[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate
CID 6606395
[(1S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hept-6-enoate
CID 135739252
[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate
CID 3574089
[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate
CID 6606425
[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate
CID 6606422
[(2S)-1-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 135961038

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] pent-4-enoate?
The IUPAC name of [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] pent-4-enoate (CID 4304504) is [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] pent-4-enoate.
What is the SMILES notation for [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] pent-4-enoate?
The canonical SMILES for [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] pent-4-enoate is C=CCCC(=O)OC(CNC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1.
What is the InChIKey of [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] pent-4-enoate?
The InChIKey is IZKOYSJWRGJPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-3-5-17-28(34)36-26(24-15-10-7-11-16-24)21-30-29(35)25(12-4-2)20-27(33)31(18-19-32)22-23-13-8-6-9-14-23/h3-4,6-11,13-16,25-26,32H,1-2,5,12,17-22H2,(H,30,35).
What are the key properties of [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] pent-4-enoate?
[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] pent-4-enoate has a molecular weight of 492.62 g/mol, XLogP of 3.96, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] pent-4-enoate is sourced from PubChem (CID 4304504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).