4-hydroxy-6-[2-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]but-2-enoyl]amino]acetyl]amino]-5-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid;methanol;propanoic acid

C32H50N4O13 — CID 171804388

IUPAC4-hydroxy-6-[2-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]but-2-enoyl]amino]acetyl]amino]-5-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid;methanol;propanoic acid
SMILESCCC(=O)O.CCC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CNC(C)C)=C(C)C)c(OC2CC(O)CC(C(=O)O)O2)c1.CO
InChIInChI=1S/C28H40N4O10.C3H6O2.CH4O/c1-6-24(36)40-14-17-7-8-19(20(9-17)41-25-11-18(33)10-21(42-25)28(38)39)31-22(34)13-30-27(37)26(15(2)3)32-23(35)12-29-16(4)5;1-2-3(4)5;1-2/h7-9,16,18,21,25,29,33H,6,10-14H2,1-5H3,(H,30,37)(H,31,34)(H,32,35)(H,38,39);2H2,1H3,(H,4,5);2H,1H3
InChIKeyMYJIBFNZZROWTR-UHFFFAOYSA-N
MW698.77 g/mol
LogP1.02
Rot. Bonds15

About 4-hydroxy-6-[2-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]but-2-enoyl]amino]acetyl]amino]-5-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid;methanol;propanoic acid

4-hydroxy-6-[2-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]but-2-enoyl]amino]acetyl]amino]-5-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid;methanol;propanoic acid (PubChem CID 171804388) has the molecular formula C32H50N4O13 and a molecular weight of 698.77 g/mol. Its IUPAC name is 4-hydroxy-6-[2-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]but-2-enoyl]amino]acetyl]amino]-5-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid;methanol;propanoic acid.

Molecular Properties

Compound Name4-hydroxy-6-[2-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]but-2-enoyl]amino]acetyl]amino]-5-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid;methanol;propanoic acid
PubChem CID171804388
Molecular FormulaC32H50N4O13
Molecular Weight698.77 g/mol
Exact Mass698.34
IUPAC Name4-hydroxy-6-[2-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]but-2-enoyl]amino]acetyl]amino]-5-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid;methanol;propanoic acid
SMILESCCC(=O)O.CCC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CNC(C)C)=C(C)C)c(OC2CC(O)CC(C(=O)O)O2)c1.CO
InChIInChI=1S/C28H40N4O10.C3H6O2.CH4O/c1-6-24(36)40-14-17-7-8-19(20(9-17)41-25-11-18(33)10-21(42-25)28(38)39)31-22(34)13-30-27(37)26(15(2)3)32-23(35)12-29-16(4)5;1-2-3(4)5;1-2/h7-9,16,18,21,25,29,33H,6,10-14H2,1-5H3,(H,30,37)(H,31,34)(H,32,35)(H,38,39);2H2,1H3,(H,4,5);2H,1H3
InChIKeyMYJIBFNZZROWTR-UHFFFAOYSA-N
XLogP1.02
TPSA259.15 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.77
LogP ≤ 51.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-hydroxy-6-[2-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]but-2-enoyl]amino]acetyl]amino]-5-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid;methanol;propanoic acid with MolForge

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Related Compounds

4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 171804662
4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid
CID 176680138
6-[5-(carbamoyloxymethyl)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 176950287
CID 145317547
CID 145317547
2-[[6-[2-[[5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]-5-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carbonyl]-methylamino]acetic acid
CID 178048277
[4-[(4S)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(propanoylamino)propanoylamino]phenyl]methyl acetate
CID 163235312
6-[4-[[2,4-bis(formyloxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003351
4-hydroxy-6-(4-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid
CID 164587803
[3-[4-hydroxy-6-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylcarbamoyl]oxan-2-yl]oxy-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;4-methylpentanoic acid
CID 178048345
4-[4-[2-[[4-hydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethylamino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoic acid
CID 178048726
6-[2-(acetyloxymethyl)-5-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 145415855
6-[4-(cyclooctanecarbonyloxymethyl)-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 171065691

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[2-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]but-2-enoyl]amino]acetyl]amino]-5-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid;methanol;propanoic acid?
The IUPAC name of 4-hydroxy-6-[2-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]but-2-enoyl]amino]acetyl]amino]-5-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid;methanol;propanoic acid (CID 171804388) is 4-hydroxy-6-[2-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]but-2-enoyl]amino]acetyl]amino]-5-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid;methanol;propanoic acid.
What is the SMILES notation for 4-hydroxy-6-[2-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]but-2-enoyl]amino]acetyl]amino]-5-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid;methanol;propanoic acid?
The canonical SMILES for 4-hydroxy-6-[2-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]but-2-enoyl]amino]acetyl]amino]-5-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid;methanol;propanoic acid is CCC(=O)O.CCC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CNC(C)C)=C(C)C)c(OC2CC(O)CC(C(=O)O)O2)c1.CO.
What is the InChIKey of 4-hydroxy-6-[2-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]but-2-enoyl]amino]acetyl]amino]-5-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid;methanol;propanoic acid?
The InChIKey is MYJIBFNZZROWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O10.C3H6O2.CH4O/c1-6-24(36)40-14-17-7-8-19(20(9-17)41-25-11-18(33)10-21(42-25)28(38)39)31-22(34)13-30-27(37)26(15(2)3)32-23(35)12-29-16(4)5;1-2-3(4)5;1-2/h7-9,16,18,21,25,29,33H,6,10-14H2,1-5H3,(H,30,37)(H,31,34)(H,32,35)(H,38,39);2H2,1H3,(H,4,5);2H,1H3.
What are the key properties of 4-hydroxy-6-[2-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]but-2-enoyl]amino]acetyl]amino]-5-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid;methanol;propanoic acid?
4-hydroxy-6-[2-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]but-2-enoyl]amino]acetyl]amino]-5-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid;methanol;propanoic acid has a molecular weight of 698.77 g/mol, XLogP of 1.02, 15 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[2-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]but-2-enoyl]amino]acetyl]amino]-5-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid;methanol;propanoic acid is sourced from PubChem (CID 171804388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).