(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

C27H29ClF2N2O10 — CID 46894593

IUPAC(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
SMILESCC(=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]1OC(C)=O
InChIInChI=1S/C27H29ClF2N2O10/c1-13(33)32-22-20(41-14(2)34)10-27(26(38)39,40-12-16-4-3-5-18(29)21(16)30)42-24(22)23(36)19(35)11-31-25(37)15-6-8-17(28)9-7-15/h3-9,19-20,22-24,35-36H,10-12H2,1-2H3,(H,31,37)(H,32,33)(H,38,39)/t19-,20+,22-,23-,24-,27-/m1/s1
InChIKeyPNEXGUCRVJESGS-YYTOUAAISA-N
MW614.98 g/mol
LogP1.29
Rot. Bonds11

About (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

(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 (PubChem CID 46894593) has the molecular formula C27H29ClF2N2O10 and a molecular weight of 614.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46894593
Molecular FormulaC27H29ClF2N2O10
Molecular Weight614.98 g/mol
Exact Mass614.15
IUPAC Name(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
SMILESCC(=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]1OC(C)=O
InChIInChI=1S/C27H29ClF2N2O10/c1-13(33)32-22-20(41-14(2)34)10-27(26(38)39,40-12-16-4-3-5-18(29)21(16)30)42-24(22)23(36)19(35)11-31-25(37)15-6-8-17(28)9-7-15/h3-9,19-20,22-24,35-36H,10-12H2,1-2H3,(H,31,37)(H,32,33)(H,38,39)/t19-,20+,22-,23-,24-,27-/m1/s1
InChIKeyPNEXGUCRVJESGS-YYTOUAAISA-N
XLogP1.29
TPSA180.72 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.98
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(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 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
(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
(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[(4-fluorophenyl)methoxy]oxane-2-carboxylic acid
CID 45104511
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)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-(naphthalen-2-ylmethoxy)oxane-2-carboxylic acid
CID 45104513
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-[(2,3-difluorophenyl)methoxy]oxane-2-carboxylate
CID 45104004
(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-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate
CID 52946142
(2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenoxybenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
CID 71622360
(2R,4S,5S,6R)-5-acetamido-2-[3-(2-carboxyethylsulfanyl)propoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-sulfooxyoxane-2-carboxylic acid
CID 118327710

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=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]1OC(C)=O.
What is the InChIKey of (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?
The InChIKey is PNEXGUCRVJESGS-YYTOUAAISA-N. The full InChI is InChI=1S/C27H29ClF2N2O10/c1-13(33)32-22-20(41-14(2)34)10-27(26(38)39,40-12-16-4-3-5-18(29)21(16)30)42-24(22)23(36)19(35)11-31-25(37)15-6-8-17(28)9-7-15/h3-9,19-20,22-24,35-36H,10-12H2,1-2H3,(H,31,37)(H,32,33)(H,38,39)/t19-,20+,22-,23-,24-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 614.98 g/mol, XLogP of 1.29, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46894593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).