methanol;methyl (3R)-3,4-diacetyloxy-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-6-hydroxyhexanoate

C26H42N2O13 — CID 178003475

IUPACmethanol;methyl (3R)-3,4-diacetyloxy-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-6-hydroxyhexanoate
SMILESCO.COC(=O)C(Oc1ccc(CO)cc1C(=O)NCCOCCOCCN)[C@H](OC(C)=O)C(CCO)OC(C)=O
InChIInChI=1S/C25H38N2O12.CH4O/c1-16(30)37-21(6-9-28)22(38-17(2)31)23(25(33)34-3)39-20-5-4-18(15-29)14-19(20)24(32)27-8-11-36-13-12-35-10-7-26;1-2/h4-5,14,21-23,28-29H,6-13,15,26H2,1-3H3,(H,27,32);2H,1H3/t21?,22-,23?;/m1./s1
InChIKeyWWPASIIWIOHNOZ-FBAOXGOFSA-N
MW590.62 g/mol
LogP-1.32
Rot. Bonds19

About methanol;methyl (3R)-3,4-diacetyloxy-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-6-hydroxyhexanoate

methanol;methyl (3R)-3,4-diacetyloxy-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-6-hydroxyhexanoate (PubChem CID 178003475) has the molecular formula C26H42N2O13 and a molecular weight of 590.62 g/mol. Its IUPAC name is methanol;methyl (3R)-3,4-diacetyloxy-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-6-hydroxyhexanoate.

Molecular Properties

Compound Namemethanol;methyl (3R)-3,4-diacetyloxy-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-6-hydroxyhexanoate
PubChem CID178003475
Molecular FormulaC26H42N2O13
Molecular Weight590.62 g/mol
Exact Mass590.27
IUPAC Namemethanol;methyl (3R)-3,4-diacetyloxy-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-6-hydroxyhexanoate
SMILESCO.COC(=O)C(Oc1ccc(CO)cc1C(=O)NCCOCCOCCN)[C@H](OC(C)=O)C(CCO)OC(C)=O
InChIInChI=1S/C25H38N2O12.CH4O/c1-16(30)37-21(6-9-28)22(38-17(2)31)23(25(33)34-3)39-20-5-4-18(15-29)14-19(20)24(32)27-8-11-36-13-12-35-10-7-26;1-2/h4-5,14,21-23,28-29H,6-13,15,26H2,1-3H3,(H,27,32);2H,1H3/t21?,22-,23?;/m1./s1
InChIKeyWWPASIIWIOHNOZ-FBAOXGOFSA-N
XLogP-1.32
TPSA222.40 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.62
LogP ≤ 5-1.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methanol;methyl (3R)-3,4-diacetyloxy-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-6-hydroxyhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-hydroxy-5-[4-(hydroxymethyl)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-6-methoxyhexan-3-yl] acetate;methyl acetate
CID 178003194
6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003106
2-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-(methoxymethyl)phenoxy]-4,6-dihydroxyhexanoic acid
CID 178003316
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate
CID 170982549
5-amino-N-[2-(2-hydroxyethoxy)ethyl]-2-methoxybenzamide
CID 55083724
N-[2-(2-aminoethoxy)ethyl]-2,5-dimethylbenzamide
CID 63754835
N-[2-(2-aminoethoxy)ethyl]-4-propan-2-yloxybenzamide
CID 82354283
4-amino-N-[2-(2-aminoethoxy)ethyl]-2-methylbenzamide
CID 167303302
2-(3-fluoro-4-methoxyphenyl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 60682387
N-[2-(2-aminoethoxy)ethyl]-2,3-dihydroxybenzamide
CID 114345378
2-methoxy-N-(2-methoxyethyl)-5-(3-oxobutyl)benzamide
CID 174285617
4-chloro-N-[2-(2-hydroxyethoxy)ethyl]-2-methoxybenzamide
CID 62498440

Frequently Asked Questions

What is the IUPAC name of methanol;methyl (3R)-3,4-diacetyloxy-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-6-hydroxyhexanoate?
The IUPAC name of methanol;methyl (3R)-3,4-diacetyloxy-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-6-hydroxyhexanoate (CID 178003475) is methanol;methyl (3R)-3,4-diacetyloxy-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-6-hydroxyhexanoate.
What is the SMILES notation for methanol;methyl (3R)-3,4-diacetyloxy-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-6-hydroxyhexanoate?
The canonical SMILES for methanol;methyl (3R)-3,4-diacetyloxy-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-6-hydroxyhexanoate is CO.COC(=O)C(Oc1ccc(CO)cc1C(=O)NCCOCCOCCN)[C@H](OC(C)=O)C(CCO)OC(C)=O.
What is the InChIKey of methanol;methyl (3R)-3,4-diacetyloxy-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-6-hydroxyhexanoate?
The InChIKey is WWPASIIWIOHNOZ-FBAOXGOFSA-N. The full InChI is InChI=1S/C25H38N2O12.CH4O/c1-16(30)37-21(6-9-28)22(38-17(2)31)23(25(33)34-3)39-20-5-4-18(15-29)14-19(20)24(32)27-8-11-36-13-12-35-10-7-26;1-2/h4-5,14,21-23,28-29H,6-13,15,26H2,1-3H3,(H,27,32);2H,1H3/t21?,22-,23?;/m1./s1.
What are the key properties of methanol;methyl (3R)-3,4-diacetyloxy-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-6-hydroxyhexanoate?
methanol;methyl (3R)-3,4-diacetyloxy-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-6-hydroxyhexanoate has a molecular weight of 590.62 g/mol, XLogP of -1.32, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methyl (3R)-3,4-diacetyloxy-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-6-hydroxyhexanoate is sourced from PubChem (CID 178003475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).