[2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate

C22H38N2O6 — CID 135961056

IUPAC[2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate
SMILESC=CCCCCC(=O)OCC(C)(C)NC(=O)[C@@H](CC=C)CC(=O)NCCOCCO
InChIInChI=1S/C22H38N2O6/c1-5-7-8-9-11-20(27)30-17-22(3,4)24-21(28)18(10-6-2)16-19(26)23-12-14-29-15-13-25/h5-6,18,25H,1-2,7-17H2,3-4H3,(H,23,26)(H,24,28)/t18-/m0/s1
InChIKeyWRIMXWSYJQIGTA-SFHVURJKSA-N
MW426.55 g/mol
LogP1.88
Rot. Bonds18

About [2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate

[2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate (PubChem CID 135961056) has the molecular formula C22H38N2O6 and a molecular weight of 426.55 g/mol. Its IUPAC name is [2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate.

Molecular Properties

Compound Name[2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate
PubChem CID135961056
Molecular FormulaC22H38N2O6
Molecular Weight426.55 g/mol
Exact Mass426.27
IUPAC Name[2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate
SMILESC=CCCCCC(=O)OCC(C)(C)NC(=O)[C@@H](CC=C)CC(=O)NCCOCCO
InChIInChI=1S/C22H38N2O6/c1-5-7-8-9-11-20(27)30-17-22(3,4)24-21(28)18(10-6-2)16-19(26)23-12-14-29-15-13-25/h5-6,18,25H,1-2,7-17H2,3-4H3,(H,23,26)(H,24,28)/t18-/m0/s1
InChIKeyWRIMXWSYJQIGTA-SFHVURJKSA-N
XLogP1.88
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 51.88
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'}

Analyze [2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate with MolForge

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Related Compounds

[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-methylpropyl] 2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 3599196
[2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate
CID 6606919
[(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hept-6-enoate
CID 135739010
[(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate
CID 6606034
N'-[2-(2-hydroxyethoxy)ethyl]-N-(1-hydroxy-3-methylbutan-2-yl)-2-prop-2-enylbutanediamide
CID 4074038
2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]ethyl 2-benzylpent-4-enoate
CID 4151115
[(1S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate
CID 6607407
2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate
CID 4688810
2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl hept-6-enoate
CID 6605348
N'-[2-(2-hydroxyethoxy)ethyl]-N-(2-hydroxy-2-phenylethyl)-2-prop-2-enylbutanediamide
CID 3635683

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate?
The IUPAC name of [2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate (CID 135961056) is [2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate.
What is the SMILES notation for [2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate?
The canonical SMILES for [2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate is C=CCCCCC(=O)OCC(C)(C)NC(=O)[C@@H](CC=C)CC(=O)NCCOCCO.
What is the InChIKey of [2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate?
The InChIKey is WRIMXWSYJQIGTA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H38N2O6/c1-5-7-8-9-11-20(27)30-17-22(3,4)24-21(28)18(10-6-2)16-19(26)23-12-14-29-15-13-25/h5-6,18,25H,1-2,7-17H2,3-4H3,(H,23,26)(H,24,28)/t18-/m0/s1.
What are the key properties of [2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate?
[2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate has a molecular weight of 426.55 g/mol, XLogP of 1.88, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate is sourced from PubChem (CID 135961056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).