(2S,3S,4S,5R,6S)-6-[6-[(1S,5R)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C33H37N3O10 — CID 118421877

About (2S,3S,4S,5R,6S)-6-[6-[(1S,5R)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[6-[(1S,5R)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 118421877) has the molecular formula C33H37N3O10 and a molecular weight of 635.67 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[6-[(1S,5R)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[6-[(1S,5R)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 118421877
• Molecular Formula: C33H37N3O10
• Molecular Weight: 635.67 g/mol
• Exact Mass: 635.25
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[6-[(1S,5R)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: Cc1ccccc1-c1noc(C2CC2)c1COC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cn1
• InChI: InChI=1S/C33H37N3O10/c1-16-4-2-3-5-22(16)25-23(29(46-35-25)17-6-7-17)15-43-21-12-19-9-10-20(13-21)36(19)24-11-8-18(14-34-24)32(42)45-33-28(39)26(37)27(38)30(44-33)31(40)41/h2-5,8,11,14,17,19-21,26-28,30,33,37-39H,6-7,9-10,12-13,15H2,1H3,(H,40,41)/t19-,20+,21?,26-,27-,28+,30-,33-/m0/s1
• InChIKey: MBZDUUMGHNXIAL-DBQZCGQVSA-N
• XLogP: 2.69
• TPSA: 184.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.67
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[6-[(1S,5R)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[6-[(1S,5R)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 118421877) is (2S,3S,4S,5R,6S)-6-[6-[(1S,5R)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[6-[(1S,5R)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[6-[(1S,5R)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is Cc1ccccc1-c1noc(C2CC2)c1COC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cn1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[6-[(1S,5R)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is MBZDUUMGHNXIAL-DBQZCGQVSA-N. The full InChI is InChI=1S/C33H37N3O10/c1-16-4-2-3-5-22(16)25-23(29(46-35-25)17-6-7-17)15-43-21-12-19-9-10-20(13-21)36(19)24-11-8-18(14-34-24)32(42)45-33-28(39)26(37)27(38)30(44-33)31(40)41/h2-5,8,11,14,17,19-21,26-28,30,33,37-39H,6-7,9-10,12-13,15H2,1H3,(H,40,41)/t19-,20+,21?,26-,27-,28+,30-,33-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[6-[(1S,5R)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[6-[(1S,5R)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 635.67 g/mol, XLogP of 2.69, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[6-[(1S,5R)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 118421877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).