(2S,3S,4S,5R,6S)-6-[2-[[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C27H28F2N2O11 — CID 130176580

IUPAC(2S,3S,4S,5R,6S)-6-[2-[[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)Oc1cc(-c2nc(CNC(=O)c3ccccc3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)co2)ccc1OC(F)F
InChIInChI=1S/C27H28F2N2O11/c1-12(2)39-18-9-13(7-8-17(18)41-27(28)29)24-31-14(11-38-24)10-30-23(35)15-5-3-4-6-16(15)40-26-21(34)19(32)20(33)22(42-26)25(36)37/h3-9,11-12,19-22,26-27,32-34H,10H2,1-2H3,(H,30,35)(H,36,37)/t19-,20-,21+,22-,26+/m0/s1
InChIKeyTVVGBAVXPBJSIB-OWCDONTQSA-N
MW594.52 g/mol
LogP1.93
Rot. Bonds11

About (2S,3S,4S,5R,6S)-6-[2-[[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 130176580) has the molecular formula C27H28F2N2O11 and a molecular weight of 594.52 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[2-[[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID130176580
Molecular FormulaC27H28F2N2O11
Molecular Weight594.52 g/mol
Exact Mass594.17
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-[[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)Oc1cc(-c2nc(CNC(=O)c3ccccc3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)co2)ccc1OC(F)F
InChIInChI=1S/C27H28F2N2O11/c1-12(2)39-18-9-13(7-8-17(18)41-27(28)29)24-31-14(11-38-24)10-30-23(35)15-5-3-4-6-16(15)40-26-21(34)19(32)20(33)22(42-26)25(36)37/h3-9,11-12,19-22,26-27,32-34H,10H2,1-2H3,(H,30,35)(H,36,37)/t19-,20-,21+,22-,26+/m0/s1
InChIKeyTVVGBAVXPBJSIB-OWCDONTQSA-N
XLogP1.93
TPSA190.04 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.52
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4S,5R,6S)-6-[2-[[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 130176580) is (2S,3S,4S,5R,6S)-6-[2-[[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)Oc1cc(-c2nc(CNC(=O)c3ccccc3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)co2)ccc1OC(F)F.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is TVVGBAVXPBJSIB-OWCDONTQSA-N. The full InChI is InChI=1S/C27H28F2N2O11/c1-12(2)39-18-9-13(7-8-17(18)41-27(28)29)24-31-14(11-38-24)10-30-23(35)15-5-3-4-6-16(15)40-26-21(34)19(32)20(33)22(42-26)25(36)37/h3-9,11-12,19-22,26-27,32-34H,10H2,1-2H3,(H,30,35)(H,36,37)/t19-,20-,21+,22-,26+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[2-[[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 594.52 g/mol, XLogP of 1.93, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[2-[[2-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1,3-oxazol-4-yl]methylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 130176580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).