(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

C31H32ClF2N3O11 — CID 46894865

IUPAC(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
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(=O)Nc1ccoc1C
InChIInChI=1S/C31H32ClF2N3O11/c1-15-21(10-11-45-15)37-30(44)47-23-12-31(29(42)43,46-14-18-4-3-5-20(33)24(18)34)48-27(25(23)36-16(2)38)26(40)22(39)13-35-28(41)17-6-8-19(32)9-7-17/h3-11,22-23,25-27,39-40H,12-14H2,1-2H3,(H,35,41)(H,36,38)(H,37,44)(H,42,43)/t22-,23+,25-,26-,27-,31-/m1/s1
InChIKeyNAMGCKQBQCQWTG-SJBDKYOESA-N
MW696.06 g/mol
LogP2.88
Rot. Bonds12

About (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

(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 (PubChem CID 46894865) has the molecular formula C31H32ClF2N3O11 and a molecular weight of 696.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46894865
Molecular FormulaC31H32ClF2N3O11
Molecular Weight696.06 g/mol
Exact Mass695.17
IUPAC Name(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
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(=O)Nc1ccoc1C
InChIInChI=1S/C31H32ClF2N3O11/c1-15-21(10-11-45-15)37-30(44)47-23-12-31(29(42)43,46-14-18-4-3-5-20(33)24(18)34)48-27(25(23)36-16(2)38)26(40)22(39)13-35-28(41)17-6-8-19(32)9-7-17/h3-11,22-23,25-27,39-40H,12-14H2,1-2H3,(H,35,41)(H,36,38)(H,37,44)(H,42,43)/t22-,23+,25-,26-,27-,31-/m1/s1
InChIKeyNAMGCKQBQCQWTG-SJBDKYOESA-N
XLogP2.88
TPSA205.89 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.06
LogP ≤ 52.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(=O)Nc1ccoc1C.
What is the InChIKey of (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?
The InChIKey is NAMGCKQBQCQWTG-SJBDKYOESA-N. The full InChI is InChI=1S/C31H32ClF2N3O11/c1-15-21(10-11-45-15)37-30(44)47-23-12-31(29(42)43,46-14-18-4-3-5-20(33)24(18)34)48-27(25(23)36-16(2)38)26(40)22(39)13-35-28(41)17-6-8-19(32)9-7-17/h3-11,22-23,25-27,39-40H,12-14H2,1-2H3,(H,35,41)(H,36,38)(H,37,44)(H,42,43)/t22-,23+,25-,26-,27-,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 696.06 g/mol, XLogP of 2.88, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46894865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).