(2R,4R,5S,6S)-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxy-5-[(2-methoxyacetyl)amino]oxane-2-carboxylate

C26H28ClF2N2O10- — CID 91929971

IUPAC(2R,4R,5S,6S)-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxy-5-[(2-methoxyacetyl)amino]oxane-2-carboxylate
SMILESCOCC(=O)N[C@@H]1[C@@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@H]1O
InChIInChI=1S/C26H29ClF2N2O10/c1-39-12-19(34)31-21-17(32)9-26(25(37)38,40-11-14-3-2-4-16(28)20(14)29)41-23(21)22(35)18(33)10-30-24(36)13-5-7-15(27)8-6-13/h2-8,17-18,21-23,32-33,35H,9-12H2,1H3,(H,30,36)(H,31,34)(H,37,38)/p-1/t17-,18-,21+,22+,23+,26-/m1/s1
InChIKeyFYPPAMQNTUJSRP-PASOVVIOSA-M
MW601.96 g/mol
LogP-0.99
Rot. Bonds12

About (2R,4R,5S,6S)-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxy-5-[(2-methoxyacetyl)amino]oxane-2-carboxylate

(2R,4R,5S,6S)-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxy-5-[(2-methoxyacetyl)amino]oxane-2-carboxylate (PubChem CID 91929971) has the molecular formula C26H28ClF2N2O10- and a molecular weight of 601.96 g/mol. Its IUPAC name is (2R,4R,5S,6S)-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxy-5-[(2-methoxyacetyl)amino]oxane-2-carboxylate.

Molecular Properties

Compound Name(2R,4R,5S,6S)-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxy-5-[(2-methoxyacetyl)amino]oxane-2-carboxylate
PubChem CID91929971
Molecular FormulaC26H28ClF2N2O10-
Molecular Weight601.96 g/mol
Exact Mass601.14
IUPAC Name(2R,4R,5S,6S)-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxy-5-[(2-methoxyacetyl)amino]oxane-2-carboxylate
SMILESCOCC(=O)N[C@@H]1[C@@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@H]1O
InChIInChI=1S/C26H29ClF2N2O10/c1-39-12-19(34)31-21-17(32)9-26(25(37)38,40-11-14-3-2-4-16(28)20(14)29)41-23(21)22(35)18(33)10-30-24(36)13-5-7-15(27)8-6-13/h2-8,17-18,21-23,32-33,35H,9-12H2,1H3,(H,30,36)(H,31,34)(H,37,38)/p-1/t17-,18-,21+,22+,23+,26-/m1/s1
InChIKeyFYPPAMQNTUJSRP-PASOVVIOSA-M
XLogP-0.99
TPSA186.71 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.96
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2R,4R,5S,6S)-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxy-5-[(2-methoxyacetyl)amino]oxane-2-carboxylate with MolForge

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Related Compounds

(2S,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxyoxane-2-carboxylate
CID 91929963
sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]oxane-2-carboxylate
CID 46232446
(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]oxane-2-carboxylic acid
CID 46894593
sodium N-[(2R,3R,4S,6R)-4-benzoyloxy-6-carboxy-2-[(1R,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-6-[(2,3-difluorophenyl)methoxy]oxan-3-yl]ethanimidate
CID 102041143
sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate
CID 52946142
(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-[(2-methylfuran-3-yl)carbamoyloxy]oxane-2-carboxylic acid
CID 46894865
sodium (2R,4S,5R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate
CID 162406268
(6S)-5-acetamido-6-(3-benzamido-1,2-dihydroxypropyl)-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylic acid
CID 89146491
sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[[4-amino-5-(2-ethylsulfanylethylamino)-5-oxopentanoyl]amino]sulfanylpropoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate
CID 140763410
sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[(2-anilino-2-oxoacetyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
CID 122185466
methyl 6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyoxane-2-carboxylate
CID 176889558
(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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6S)-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxy-5-[(2-methoxyacetyl)amino]oxane-2-carboxylate?
The IUPAC name of (2R,4R,5S,6S)-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxy-5-[(2-methoxyacetyl)amino]oxane-2-carboxylate (CID 91929971) is (2R,4R,5S,6S)-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxy-5-[(2-methoxyacetyl)amino]oxane-2-carboxylate.
What is the SMILES notation for (2R,4R,5S,6S)-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxy-5-[(2-methoxyacetyl)amino]oxane-2-carboxylate?
The canonical SMILES for (2R,4R,5S,6S)-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxy-5-[(2-methoxyacetyl)amino]oxane-2-carboxylate is COCC(=O)N[C@@H]1[C@@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@H]1O.
What is the InChIKey of (2R,4R,5S,6S)-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxy-5-[(2-methoxyacetyl)amino]oxane-2-carboxylate?
The InChIKey is FYPPAMQNTUJSRP-PASOVVIOSA-M. The full InChI is InChI=1S/C26H29ClF2N2O10/c1-39-12-19(34)31-21-17(32)9-26(25(37)38,40-11-14-3-2-4-16(28)20(14)29)41-23(21)22(35)18(33)10-30-24(36)13-5-7-15(27)8-6-13/h2-8,17-18,21-23,32-33,35H,9-12H2,1H3,(H,30,36)(H,31,34)(H,37,38)/p-1/t17-,18-,21+,22+,23+,26-/m1/s1.
What are the key properties of (2R,4R,5S,6S)-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxy-5-[(2-methoxyacetyl)amino]oxane-2-carboxylate?
(2R,4R,5S,6S)-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxy-5-[(2-methoxyacetyl)amino]oxane-2-carboxylate has a molecular weight of 601.96 g/mol, XLogP of -0.99, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6S)-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-4-hydroxy-5-[(2-methoxyacetyl)amino]oxane-2-carboxylate is sourced from PubChem (CID 91929971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).