[(2S)-1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate

C26H38N2O6 — CID 135739133

IUPAC[(2S)-1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate
SMILESC=CC[C@@H](CC(=O)NCCOCCO)C(=O)NC[C@H](C)OC(=O)[C@H](CC=C)Cc1ccccc1
InChIInChI=1S/C26H38N2O6/c1-4-9-22(18-24(30)27-13-15-33-16-14-29)25(31)28-19-20(3)34-26(32)23(10-5-2)17-21-11-7-6-8-12-21/h4-8,11-12,20,22-23,29H,1-2,9-10,13-19H2,3H3,(H,27,30)(H,28,31)/t20-,22-,23+/m0/s1
InChIKeyJLXIXIPHPWPKEK-ACIOBRDBSA-N
MW474.60 g/mol
LogP2.18
Rot. Bonds18

About [(2S)-1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate

[(2S)-1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate (PubChem CID 135739133) has the molecular formula C26H38N2O6 and a molecular weight of 474.60 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate
PubChem CID135739133
Molecular FormulaC26H38N2O6
Molecular Weight474.60 g/mol
Exact Mass474.27
IUPAC Name[(2S)-1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate
SMILESC=CC[C@@H](CC(=O)NCCOCCO)C(=O)NC[C@H](C)OC(=O)[C@H](CC=C)Cc1ccccc1
InChIInChI=1S/C26H38N2O6/c1-4-9-22(18-24(30)27-13-15-33-16-14-29)25(31)28-19-20(3)34-26(32)23(10-5-2)17-21-11-7-6-8-12-21/h4-8,11-12,20,22-23,29H,1-2,9-10,13-19H2,3H3,(H,27,30)(H,28,31)/t20-,22-,23+/m0/s1
InChIKeyJLXIXIPHPWPKEK-ACIOBRDBSA-N
XLogP2.18
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate
CID 6606763
2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]ethyl 2-benzylpent-4-enoate
CID 4151115
[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate
CID 4639736
[(2S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate
CID 6605988
[(1S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate
CID 6607407
[(2R)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate
CID 6607301
N'-[2-(2-hydroxyethoxy)ethyl]-N-(2-hydroxy-2-phenylethyl)-2-prop-2-enylbutanediamide
CID 3635683
[(2R)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate
CID 135739016
[1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate
CID 135739158
[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-benzylhex-5-enoate
CID 3599199
[2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] (2R)-2-benzylhex-5-enoate
CID 135739186
[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate
CID 3450394

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate?
The IUPAC name of [(2S)-1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate (CID 135739133) is [(2S)-1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate.
What is the SMILES notation for [(2S)-1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate?
The canonical SMILES for [(2S)-1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate is C=CC[C@@H](CC(=O)NCCOCCO)C(=O)NC[C@H](C)OC(=O)[C@H](CC=C)Cc1ccccc1.
What is the InChIKey of [(2S)-1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate?
The InChIKey is JLXIXIPHPWPKEK-ACIOBRDBSA-N. The full InChI is InChI=1S/C26H38N2O6/c1-4-9-22(18-24(30)27-13-15-33-16-14-29)25(31)28-19-20(3)34-26(32)23(10-5-2)17-21-11-7-6-8-12-21/h4-8,11-12,20,22-23,29H,1-2,9-10,13-19H2,3H3,(H,27,30)(H,28,31)/t20-,22-,23+/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate?
[(2S)-1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate has a molecular weight of 474.60 g/mol, XLogP of 2.18, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate is sourced from PubChem (CID 135739133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).