[2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate

C24H40N2O5 — CID 3451795

IUPAC[2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate
SMILESC=CCCC(=O)OCC(NC(=O)C(CC=C)CC(=O)NC1(CO)CCCC1)C(C)(C)C
InChIInChI=1S/C24H40N2O5/c1-6-8-12-21(29)31-16-19(23(3,4)5)25-22(30)18(11-7-2)15-20(28)26-24(17-27)13-9-10-14-24/h6-7,18-19,27H,1-2,8-17H2,3-5H3,(H,25,30)(H,26,28)
InChIKeyVSKRUMRXEVGGEV-UHFFFAOYSA-N
MW436.59 g/mol
LogP3.03
Rot. Bonds13

About [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate

[2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate (PubChem CID 3451795) has the molecular formula C24H40N2O5 and a molecular weight of 436.59 g/mol. Its IUPAC name is [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate.

Molecular Properties

Compound Name[2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate
PubChem CID3451795
Molecular FormulaC24H40N2O5
Molecular Weight436.59 g/mol
Exact Mass436.29
IUPAC Name[2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate
SMILESC=CCCC(=O)OCC(NC(=O)C(CC=C)CC(=O)NC1(CO)CCCC1)C(C)(C)C
InChIInChI=1S/C24H40N2O5/c1-6-8-12-21(29)31-16-19(23(3,4)5)25-22(30)18(11-7-2)15-20(28)26-24(17-27)13-9-10-14-24/h6-7,18-19,27H,1-2,8-17H2,3-5H3,(H,25,30)(H,26,28)
InChIKeyVSKRUMRXEVGGEV-UHFFFAOYSA-N
XLogP3.03
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate with MolForge

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Related Compounds

(2S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N'-[1-(hydroxymethyl)cyclopentyl]-2-prop-2-enylbutanediamide
CID 135739033
[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate
CID 135739035
[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] pent-4-enoate
CID 135739040
1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate
CID 4988079
[(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hex-5-enoate
CID 6607513
[1-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl pent-4-enoate
CID 6605465
[2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-3-methylbutyl] 2-benzylhept-6-enoate
CID 4048282
[(1R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] pent-4-enoate
CID 6607609
[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] hex-5-enoate
CID 4059543
[(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhept-6-enoate
CID 6607318
[2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-6-(phenylmethoxycarbonylamino)hexyl] hept-6-enoate
CID 4128004
[(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate
CID 6606127

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate?
The IUPAC name of [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate (CID 3451795) is [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate.
What is the SMILES notation for [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate?
The canonical SMILES for [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate is C=CCCC(=O)OCC(NC(=O)C(CC=C)CC(=O)NC1(CO)CCCC1)C(C)(C)C.
What is the InChIKey of [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate?
The InChIKey is VSKRUMRXEVGGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O5/c1-6-8-12-21(29)31-16-19(23(3,4)5)25-22(30)18(11-7-2)15-20(28)26-24(17-27)13-9-10-14-24/h6-7,18-19,27H,1-2,8-17H2,3-5H3,(H,25,30)(H,26,28).
What are the key properties of [2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate?
[2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate has a molecular weight of 436.59 g/mol, XLogP of 3.03, 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-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate is sourced from PubChem (CID 3451795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).