(2R,6R)-6-[(1R)-3-[[2-(4-dec-9-ynoxyphenyl)acetyl]amino]-1,2-dihydroxypropyl]-5-(hydroxymethyl)-2-phenylmethoxyoxane-2-carboxylic acid

C35H47NO9 — CID 176972960

IUPAC(2R,6R)-6-[(1R)-3-[[2-(4-dec-9-ynoxyphenyl)acetyl]amino]-1,2-dihydroxypropyl]-5-(hydroxymethyl)-2-phenylmethoxyoxane-2-carboxylic acid
SMILESC#CCCCCCCCCOc1ccc(CC(=O)NCC(O)[C@@H](O)[C@@H]2O[C@@](OCc3ccccc3)(C(=O)O)CCC2CO)cc1
InChIInChI=1S/C35H47NO9/c1-2-3-4-5-6-7-8-12-21-43-29-17-15-26(16-18-29)22-31(39)36-23-30(38)32(40)33-28(24-37)19-20-35(45-33,34(41)42)44-25-27-13-10-9-11-14-27/h1,9-11,13-18,28,30,32-33,37-38,40H,3-8,12,19-25H2,(H,36,39)(H,41,42)/t28?,30?,32-,33-,35-/m1/s1
InChIKeyMARPLMLSUWVKNQ-OQAPHURKSA-N
MW625.76 g/mol
LogP3.60
Rot. Bonds20

About (2R,6R)-6-[(1R)-3-[[2-(4-dec-9-ynoxyphenyl)acetyl]amino]-1,2-dihydroxypropyl]-5-(hydroxymethyl)-2-phenylmethoxyoxane-2-carboxylic acid

(2R,6R)-6-[(1R)-3-[[2-(4-dec-9-ynoxyphenyl)acetyl]amino]-1,2-dihydroxypropyl]-5-(hydroxymethyl)-2-phenylmethoxyoxane-2-carboxylic acid (PubChem CID 176972960) has the molecular formula C35H47NO9 and a molecular weight of 625.76 g/mol. Its IUPAC name is (2R,6R)-6-[(1R)-3-[[2-(4-dec-9-ynoxyphenyl)acetyl]amino]-1,2-dihydroxypropyl]-5-(hydroxymethyl)-2-phenylmethoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,6R)-6-[(1R)-3-[[2-(4-dec-9-ynoxyphenyl)acetyl]amino]-1,2-dihydroxypropyl]-5-(hydroxymethyl)-2-phenylmethoxyoxane-2-carboxylic acid
PubChem CID176972960
Molecular FormulaC35H47NO9
Molecular Weight625.76 g/mol
Exact Mass625.33
IUPAC Name(2R,6R)-6-[(1R)-3-[[2-(4-dec-9-ynoxyphenyl)acetyl]amino]-1,2-dihydroxypropyl]-5-(hydroxymethyl)-2-phenylmethoxyoxane-2-carboxylic acid
SMILESC#CCCCCCCCCOc1ccc(CC(=O)NCC(O)[C@@H](O)[C@@H]2O[C@@](OCc3ccccc3)(C(=O)O)CCC2CO)cc1
InChIInChI=1S/C35H47NO9/c1-2-3-4-5-6-7-8-12-21-43-29-17-15-26(16-18-29)22-31(39)36-23-30(38)32(40)33-28(24-37)19-20-35(45-33,34(41)42)44-25-27-13-10-9-11-14-27/h1,9-11,13-18,28,30,32-33,37-38,40H,3-8,12,19-25H2,(H,36,39)(H,41,42)/t28?,30?,32-,33-,35-/m1/s1
InChIKeyMARPLMLSUWVKNQ-OQAPHURKSA-N
XLogP3.60
TPSA154.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.76
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,6R)-6-[(1R)-3-[[2-(4-dec-9-ynoxyphenyl)acetyl]amino]-1,2-dihydroxypropyl]-5-(hydroxymethyl)-2-phenylmethoxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2R,4S,5R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid
CID 52938598
methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-(6-prop-2-ynoxyhexoxy)-5-(2-sulfanylidenepropyl)oxane-2-carboxylate
CID 176648918
undec-10-ynoxymethoxymethylbenzene
CID 156529711
tridec-12-ynoxymethylbenzene
CID 87241604
(2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxy-5-[3-[2-(2-prop-2-ynoxyethoxy)ethoxy]propanoylamino]oxane-2-carboxylic acid
CID 177122458
(2R,4S,5R,6R)-5-acetamido-2-[6-[[2-[2-(2-acetamidoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]hexoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
CID 176648945
4-oct-7-ynoxyphenol
CID 166068897
methyl (2R,4S,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-dec-9-ynoxy-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-chlorophenyl)acetyl]amino]propyl]oxane-2-carboxylate
CID 176648982
(2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[6-[4-[3-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propoxy]propoxy]propoxymethyl]triazol-1-yl]hexoxy]oxane-2-carboxylic acid
CID 176648856
2-(4-aminophenyl)-N-(4-phenylmethoxybutyl)acetamide
CID 119763496
methyl (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71312836
benzyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate
CID 67767401

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-6-[(1R)-3-[[2-(4-dec-9-ynoxyphenyl)acetyl]amino]-1,2-dihydroxypropyl]-5-(hydroxymethyl)-2-phenylmethoxyoxane-2-carboxylic acid?
The IUPAC name of (2R,6R)-6-[(1R)-3-[[2-(4-dec-9-ynoxyphenyl)acetyl]amino]-1,2-dihydroxypropyl]-5-(hydroxymethyl)-2-phenylmethoxyoxane-2-carboxylic acid (CID 176972960) is (2R,6R)-6-[(1R)-3-[[2-(4-dec-9-ynoxyphenyl)acetyl]amino]-1,2-dihydroxypropyl]-5-(hydroxymethyl)-2-phenylmethoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,6R)-6-[(1R)-3-[[2-(4-dec-9-ynoxyphenyl)acetyl]amino]-1,2-dihydroxypropyl]-5-(hydroxymethyl)-2-phenylmethoxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,6R)-6-[(1R)-3-[[2-(4-dec-9-ynoxyphenyl)acetyl]amino]-1,2-dihydroxypropyl]-5-(hydroxymethyl)-2-phenylmethoxyoxane-2-carboxylic acid is C#CCCCCCCCCOc1ccc(CC(=O)NCC(O)[C@@H](O)[C@@H]2O[C@@](OCc3ccccc3)(C(=O)O)CCC2CO)cc1.
What is the InChIKey of (2R,6R)-6-[(1R)-3-[[2-(4-dec-9-ynoxyphenyl)acetyl]amino]-1,2-dihydroxypropyl]-5-(hydroxymethyl)-2-phenylmethoxyoxane-2-carboxylic acid?
The InChIKey is MARPLMLSUWVKNQ-OQAPHURKSA-N. The full InChI is InChI=1S/C35H47NO9/c1-2-3-4-5-6-7-8-12-21-43-29-17-15-26(16-18-29)22-31(39)36-23-30(38)32(40)33-28(24-37)19-20-35(45-33,34(41)42)44-25-27-13-10-9-11-14-27/h1,9-11,13-18,28,30,32-33,37-38,40H,3-8,12,19-25H2,(H,36,39)(H,41,42)/t28?,30?,32-,33-,35-/m1/s1.
What are the key properties of (2R,6R)-6-[(1R)-3-[[2-(4-dec-9-ynoxyphenyl)acetyl]amino]-1,2-dihydroxypropyl]-5-(hydroxymethyl)-2-phenylmethoxyoxane-2-carboxylic acid?
(2R,6R)-6-[(1R)-3-[[2-(4-dec-9-ynoxyphenyl)acetyl]amino]-1,2-dihydroxypropyl]-5-(hydroxymethyl)-2-phenylmethoxyoxane-2-carboxylic acid has a molecular weight of 625.76 g/mol, XLogP of 3.60, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-6-[(1R)-3-[[2-(4-dec-9-ynoxyphenyl)acetyl]amino]-1,2-dihydroxypropyl]-5-(hydroxymethyl)-2-phenylmethoxyoxane-2-carboxylic acid is sourced from PubChem (CID 176972960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).