methyl 5-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-5-oxo-2-[[(2E,4E)-5-phenylpenta-2,4-dienoyl]amino]pentanoate

C24H32N2O9 — CID 90424228

IUPACmethyl 5-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-5-oxo-2-[[(2E,4E)-5-phenylpenta-2,4-dienoyl]amino]pentanoate
SMILESCOC(=O)C(CCC(=O)NC1C(OC)OC(CO)C(O)C1O)NC(=O)/C=C/C=C/c1ccccc1
InChIInChI=1S/C24H32N2O9/c1-33-23(32)16(25-18(28)11-7-6-10-15-8-4-3-5-9-15)12-13-19(29)26-20-22(31)21(30)17(14-27)35-24(20)34-2/h3-11,16-17,20-22,24,27,30-31H,12-14H2,1-2H3,(H,25,28)(H,26,29)/b10-6+,11-7+
InChIKeyDTUMMNZZUNCRJQ-JMQWPVDRSA-N
MW492.53 g/mol
LogP-0.74
Rot. Bonds11

About methyl 5-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-5-oxo-2-[[(2E,4E)-5-phenylpenta-2,4-dienoyl]amino]pentanoate

methyl 5-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-5-oxo-2-[[(2E,4E)-5-phenylpenta-2,4-dienoyl]amino]pentanoate (PubChem CID 90424228) has the molecular formula C24H32N2O9 and a molecular weight of 492.53 g/mol. Its IUPAC name is methyl 5-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-5-oxo-2-[[(2E,4E)-5-phenylpenta-2,4-dienoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-5-oxo-2-[[(2E,4E)-5-phenylpenta-2,4-dienoyl]amino]pentanoate
PubChem CID90424228
Molecular FormulaC24H32N2O9
Molecular Weight492.53 g/mol
Exact Mass492.21
IUPAC Namemethyl 5-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-5-oxo-2-[[(2E,4E)-5-phenylpenta-2,4-dienoyl]amino]pentanoate
SMILESCOC(=O)C(CCC(=O)NC1C(OC)OC(CO)C(O)C1O)NC(=O)/C=C/C=C/c1ccccc1
InChIInChI=1S/C24H32N2O9/c1-33-23(32)16(25-18(28)11-7-6-10-15-8-4-3-5-9-15)12-13-19(29)26-20-22(31)21(30)17(14-27)35-24(20)34-2/h3-11,16-17,20-22,24,27,30-31H,12-14H2,1-2H3,(H,25,28)(H,26,29)/b10-6+,11-7+
InChIKeyDTUMMNZZUNCRJQ-JMQWPVDRSA-N
XLogP-0.74
TPSA163.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 5-0.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 5-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-5-oxo-2-[[(2E,4E)-5-phenylpenta-2,4-dienoyl]amino]pentanoate with MolForge

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Launch Full Analysis

Related Compounds

5-methoxy-5-oxo-4-(5-phenylpenta-2,4-dienoylamino)pentanoic acid
CID 123498483
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-2-phenylmethoxyacetamide
CID 66559910
methyl 4-[3-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-3-oxoprop-1-enyl]benzoate
CID 123888481
N-[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]benzamide
CID 102009264
5-anilino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 175827969
[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butyl]-triphenylphosphanium
CID 101349422
9H-fluoren-9-ylmethyl N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]carbamate
CID 67640853
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70905078
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11608397
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide
CID 70480518
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11687336
N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]oxan-3-yl]acetamide
CID 124771193

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-5-oxo-2-[[(2E,4E)-5-phenylpenta-2,4-dienoyl]amino]pentanoate?
The IUPAC name of methyl 5-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-5-oxo-2-[[(2E,4E)-5-phenylpenta-2,4-dienoyl]amino]pentanoate (CID 90424228) is methyl 5-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-5-oxo-2-[[(2E,4E)-5-phenylpenta-2,4-dienoyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-5-oxo-2-[[(2E,4E)-5-phenylpenta-2,4-dienoyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-5-oxo-2-[[(2E,4E)-5-phenylpenta-2,4-dienoyl]amino]pentanoate is COC(=O)C(CCC(=O)NC1C(OC)OC(CO)C(O)C1O)NC(=O)/C=C/C=C/c1ccccc1.
What is the InChIKey of methyl 5-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-5-oxo-2-[[(2E,4E)-5-phenylpenta-2,4-dienoyl]amino]pentanoate?
The InChIKey is DTUMMNZZUNCRJQ-JMQWPVDRSA-N. The full InChI is InChI=1S/C24H32N2O9/c1-33-23(32)16(25-18(28)11-7-6-10-15-8-4-3-5-9-15)12-13-19(29)26-20-22(31)21(30)17(14-27)35-24(20)34-2/h3-11,16-17,20-22,24,27,30-31H,12-14H2,1-2H3,(H,25,28)(H,26,29)/b10-6+,11-7+.
What are the key properties of methyl 5-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-5-oxo-2-[[(2E,4E)-5-phenylpenta-2,4-dienoyl]amino]pentanoate?
methyl 5-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-5-oxo-2-[[(2E,4E)-5-phenylpenta-2,4-dienoyl]amino]pentanoate has a molecular weight of 492.53 g/mol, XLogP of -0.74, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-5-oxo-2-[[(2E,4E)-5-phenylpenta-2,4-dienoyl]amino]pentanoate is sourced from PubChem (CID 90424228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).