1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate

C25H32N2O8 — CID 58219018

IUPAC1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate
SMILESCC/C=C\CC(=O)NCCC(NC(=O)C1=CC(=O)C(C)(c2ccccc2)O1)C(=O)OC(CO)CO
InChIInChI=1S/C25H32N2O8/c1-3-4-6-11-22(31)26-13-12-19(24(33)34-18(15-28)16-29)27-23(32)20-14-21(30)25(2,35-20)17-9-7-5-8-10-17/h4-10,14,18-19,28-29H,3,11-13,15-16H2,1-2H3,(H,26,31)(H,27,32)/b6-4-
InChIKeyZPWQDTQWRYSRDV-XQRVVYSFSA-N
MW488.54 g/mol
LogP0.63
Rot. Bonds13

About 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate

1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate (PubChem CID 58219018) has the molecular formula C25H32N2O8 and a molecular weight of 488.54 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate
PubChem CID58219018
Molecular FormulaC25H32N2O8
Molecular Weight488.54 g/mol
Exact Mass488.22
IUPAC Name1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate
SMILESCC/C=C\CC(=O)NCCC(NC(=O)C1=CC(=O)C(C)(c2ccccc2)O1)C(=O)OC(CO)CO
InChIInChI=1S/C25H32N2O8/c1-3-4-6-11-22(31)26-13-12-19(24(33)34-18(15-28)16-29)27-23(32)20-14-21(30)25(2,35-20)17-9-7-5-8-10-17/h4-10,14,18-19,28-29H,3,11-13,15-16H2,1-2H3,(H,26,31)(H,27,32)/b6-4-
InChIKeyZPWQDTQWRYSRDV-XQRVVYSFSA-N
XLogP0.63
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]hexanoate
CID 67092584
1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-(pyridine-3-carbonylamino)butanoate
CID 58173177
N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 67092865
1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanoate
CID 89433539
methyl 3-[2,5-dioxo-1-[(Z)-4-oxonon-6-enyl]pyrrolidin-3-yl]sulfanyl-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]propanoate
CID 58219005
N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 67092895
1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[(2-hydroxybenzoyl)amino]hexanoate
CID 59409971
N-[3-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-piperazin-1-ylpropyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 67092953
1,3-dihydroxypropan-2-yl (2S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]pentanoate
CID 53340399
1,3-dihydroxypropan-2-yl (2S)-2-[(4-ethoxy-4-oxobut-2-enoyl)amino]-5-(icosa-5,8,11,14,17-pentaenoylamino)pentanoate
CID 173062453
1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate
CID 87351477
4-[[3-(1,3-dihydroxypropan-2-yloxycarbonyl)-5-(docosa-4,7,10,13,16,19-hexaenoylamino)pentyl]amino]-4-oxobut-2-enoic acid
CID 123298917

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate (CID 58219018) is 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate is CC/C=C\CC(=O)NCCC(NC(=O)C1=CC(=O)C(C)(c2ccccc2)O1)C(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate?
The InChIKey is ZPWQDTQWRYSRDV-XQRVVYSFSA-N. The full InChI is InChI=1S/C25H32N2O8/c1-3-4-6-11-22(31)26-13-12-19(24(33)34-18(15-28)16-29)27-23(32)20-14-21(30)25(2,35-20)17-9-7-5-8-10-17/h4-10,14,18-19,28-29H,3,11-13,15-16H2,1-2H3,(H,26,31)(H,27,32)/b6-4-.
What are the key properties of 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate?
1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate has a molecular weight of 488.54 g/mol, XLogP of 0.63, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]butanoate is sourced from PubChem (CID 58219018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).