1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate

C21H34N2O5 — CID 4988079

IUPAC1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate
SMILESC=CCCC(=O)OC(C)CNC(=O)C(CC=C)CC(=O)NC1(CO)CCCC1
InChIInChI=1S/C21H34N2O5/c1-4-6-10-19(26)28-16(3)14-22-20(27)17(9-5-2)13-18(25)23-21(15-24)11-7-8-12-21/h4-5,16-17,24H,1-2,6-15H2,3H3,(H,22,27)(H,23,25)
InChIKeyUWWVCBIPJJRZKJ-UHFFFAOYSA-N
MW394.51 g/mol
LogP2.00
Rot. Bonds13

About 1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate

1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate (PubChem CID 4988079) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is 1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate.

Molecular Properties

Compound Name1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate
PubChem CID4988079
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Name1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate
SMILESC=CCCC(=O)OC(C)CNC(=O)C(CC=C)CC(=O)NC1(CO)CCCC1
InChIInChI=1S/C21H34N2O5/c1-4-6-10-19(26)28-16(3)14-22-20(27)17(9-5-2)13-18(25)23-21(15-24)11-7-8-12-21/h4-5,16-17,24H,1-2,6-15H2,3H3,(H,22,27)(H,23,25)
InChIKeyUWWVCBIPJJRZKJ-UHFFFAOYSA-N
XLogP2.00
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate with MolForge

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Related Compounds

[(1R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] pent-4-enoate
CID 6607609
[(1S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hex-5-enoate
CID 6607413
[2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate
CID 3451795
[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] pent-4-enoate
CID 135739040
(2S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N'-[1-(hydroxymethyl)cyclopentyl]-2-prop-2-enylbutanediamide
CID 135739033
1-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate
CID 4295583
[1-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl pent-4-enoate
CID 6605465
[(1R)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2R)-2-benzylhept-6-enoate
CID 135739356
[(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-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hex-5-enoate
CID 6607513
[1-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2R)-2-benzylhex-5-enoate
CID 6606855
[(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 1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate?
The IUPAC name of 1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate (CID 4988079) is 1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate.
What is the SMILES notation for 1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate?
The canonical SMILES for 1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate is C=CCCC(=O)OC(C)CNC(=O)C(CC=C)CC(=O)NC1(CO)CCCC1.
What is the InChIKey of 1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate?
The InChIKey is UWWVCBIPJJRZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-4-6-10-19(26)28-16(3)14-22-20(27)17(9-5-2)13-18(25)23-21(15-24)11-7-8-12-21/h4-5,16-17,24H,1-2,6-15H2,3H3,(H,22,27)(H,23,25).
What are the key properties of 1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate?
1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate has a molecular weight of 394.51 g/mol, XLogP of 2.00, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate is sourced from PubChem (CID 4988079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).