[(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate

C26H36N2O5 — CID 122406151

IUPAC[(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate
SMILESC=CCCC(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C26H36N2O5/c1-3-5-14-25(31)33-20-23-13-9-15-28(23)26(32)22(10-4-2)18-24(30)27(16-17-29)19-21-11-7-6-8-12-21/h3-4,6-8,11-12,22-23,29H,1-2,5,9-10,13-20H2/t22-,23-/m0/s1
InChIKeyLCFXDPJCBQMARM-GOTSBHOMSA-N
MW456.58 g/mol
LogP3.09
Rot. Bonds14

About [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate

[(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate (PubChem CID 122406151) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate
PubChem CID122406151
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Name[(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate
SMILESC=CCCC(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C26H36N2O5/c1-3-5-14-25(31)33-20-23-13-9-15-28(23)26(32)22(10-4-2)18-24(30)27(16-17-29)19-21-11-7-6-8-12-21/h3-4,6-8,11-12,22-23,29H,1-2,5,9-10,13-20H2/t22-,23-/m0/s1
InChIKeyLCFXDPJCBQMARM-GOTSBHOMSA-N
XLogP3.09
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate
CID 4175936
[1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl hept-6-enoate
CID 3399698
[(2S)-1-[(2R)-2-methylpent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate
CID 118867234
[(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] pent-4-enoate
CID 6606788
[(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
[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate
CID 3574089
[(2S)-1-[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2R)-2-benzylhex-5-enoate
CID 6607003
[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] pent-4-enoate
CID 4304504
[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate
CID 6606395
[(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-benzylpent-4-enoate
CID 135739203
[1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-benzylpent-4-enoate
CID 5207050

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate?
The IUPAC name of [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate (CID 122406151) is [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate.
What is the SMILES notation for [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate?
The canonical SMILES for [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate is C=CCCC(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1.
What is the InChIKey of [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate?
The InChIKey is LCFXDPJCBQMARM-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-3-5-14-25(31)33-20-23-13-9-15-28(23)26(32)22(10-4-2)18-24(30)27(16-17-29)19-21-11-7-6-8-12-21/h3-4,6-8,11-12,22-23,29H,1-2,5,9-10,13-20H2/t22-,23-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate?
[(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate has a molecular weight of 456.58 g/mol, XLogP of 3.09, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate is sourced from PubChem (CID 122406151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).