2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate

C17H28N2O5 — CID 4688810

IUPAC2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate
SMILESC=CCCC(=O)OCCNC(=O)C(CC=C)CC(=O)NC(C)CO
InChIInChI=1S/C17H28N2O5/c1-4-6-8-16(22)24-10-9-18-17(23)14(7-5-2)11-15(21)19-13(3)12-20/h4-5,13-14,20H,1-2,6-12H2,3H3,(H,18,23)(H,19,21)
InChIKeyVUGGGYMDXGRUHB-UHFFFAOYSA-N
MW340.42 g/mol
LogP0.69
Rot. Bonds13

About 2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate

2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate (PubChem CID 4688810) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate.

Molecular Properties

Compound Name2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate
PubChem CID4688810
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Name2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate
SMILESC=CCCC(=O)OCCNC(=O)C(CC=C)CC(=O)NC(C)CO
InChIInChI=1S/C17H28N2O5/c1-4-6-8-16(22)24-10-9-18-17(23)14(7-5-2)11-15(21)19-13(3)12-20/h4-5,13-14,20H,1-2,6-12H2,3H3,(H,18,23)(H,19,21)
InChIKeyVUGGGYMDXGRUHB-UHFFFAOYSA-N
XLogP0.69
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl pent-4-enoate
CID 6605307
[1-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl pent-4-enoate
CID 6605465
2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl hept-6-enoate
CID 6605348
[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] pent-4-enoate
CID 6605639
[(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] pent-4-enoate
CID 6607164
(2R)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N'-[(2R)-1-hydroxypropan-2-yl]-2-prop-2-enylbutanediamide
CID 6605553
[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hex-5-enoate
CID 6605593
(2R)-N-[(2R)-2-hydroxy-2-phenylethyl]-N'-[(2R)-1-hydroxypropan-2-yl]-2-prop-2-enylbutanediamide
CID 6607558
1-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate
CID 3532629
1-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate
CID 4295583
[(1S,2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] hept-6-enoate
CID 6607171
2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate
CID 4231359

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate?
The IUPAC name of 2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate (CID 4688810) is 2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate.
What is the SMILES notation for 2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate?
The canonical SMILES for 2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate is C=CCCC(=O)OCCNC(=O)C(CC=C)CC(=O)NC(C)CO.
What is the InChIKey of 2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate?
The InChIKey is VUGGGYMDXGRUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-4-6-8-16(22)24-10-9-18-17(23)14(7-5-2)11-15(21)19-13(3)12-20/h4-5,13-14,20H,1-2,6-12H2,3H3,(H,18,23)(H,19,21).
What are the key properties of 2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate?
2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate has a molecular weight of 340.42 g/mol, XLogP of 0.69, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate is sourced from PubChem (CID 4688810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).