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

C32H30ClF2N2NaO10 — CID 102041143

IUPACsodium 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
SMILESC/C([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(=O)c1ccccc1.[Na+]
InChIInChI=1S/C32H31ClF2N2O10.Na/c1-17(38)37-26-24(46-30(42)19-6-3-2-4-7-19)14-32(31(43)44,45-16-20-8-5-9-22(34)25(20)35)47-28(26)27(40)23(39)15-36-29(41)18-10-12-21(33)13-11-18;/h2-13,23-24,26-28,39-40H,14-16H2,1H3,(H,36,41)(H,37,38)(H,43,44);/q;+1/p-1/t23-,24+,26-,27-,28-,32-;/m1./s1
InChIKeyTXSJBOWXPNTYMN-VDWFXYJWSA-M
MW699.04 g/mol
LogP-0.77
Rot. Bonds12

About 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

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 (PubChem CID 102041143) has the molecular formula C32H30ClF2N2NaO10 and a molecular weight of 699.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium 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
PubChem CID102041143
Molecular FormulaC32H30ClF2N2NaO10
Molecular Weight699.04 g/mol
Exact Mass698.15
IUPAC Namesodium 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
SMILESC/C([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(=O)c1ccccc1.[Na+]
InChIInChI=1S/C32H31ClF2N2O10.Na/c1-17(38)37-26-24(46-30(42)19-6-3-2-4-7-19)14-32(31(43)44,45-16-20-8-5-9-22(34)25(20)35)47-28(26)27(40)23(39)15-36-29(41)18-10-12-21(33)13-11-18;/h2-13,23-24,26-28,39-40H,14-16H2,1H3,(H,36,41)(H,37,38)(H,43,44);/q;+1/p-1/t23-,24+,26-,27-,28-,32-;/m1./s1
InChIKeyTXSJBOWXPNTYMN-VDWFXYJWSA-M
XLogP-0.77
TPSA187.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.04
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C([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(=O)c1ccccc1.[Na+].
What is the InChIKey of 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?
The InChIKey is TXSJBOWXPNTYMN-VDWFXYJWSA-M. The full InChI is InChI=1S/C32H31ClF2N2O10.Na/c1-17(38)37-26-24(46-30(42)19-6-3-2-4-7-19)14-32(31(43)44,45-16-20-8-5-9-22(34)25(20)35)47-28(26)27(40)23(39)15-36-29(41)18-10-12-21(33)13-11-18;/h2-13,23-24,26-28,39-40H,14-16H2,1H3,(H,36,41)(H,37,38)(H,43,44);/q;+1/p-1/t23-,24+,26-,27-,28-,32-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 699.04 g/mol, XLogP of -0.77, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102041143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).