2-[[2-[[(3R,6S)-6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-bicyclo[3.2.1]octanyl]amino]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid

C33H32F4N4O6S — CID 138478111

About 2-[[2-[[(3R,6S)-6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-bicyclo[3.2.1]octanyl]amino]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid

2-[[2-[[(3R,6S)-6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-bicyclo[3.2.1]octanyl]amino]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid (PubChem CID 138478111) has the molecular formula C33H32F4N4O6S and a molecular weight of 688.70 g/mol. Its IUPAC name is 2-[[2-[[(3R,6S)-6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-bicyclo[3.2.1]octanyl]amino]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(3R,6S)-6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-bicyclo[3.2.1]octanyl]amino]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid
• PubChem CID: 138478111
• Molecular Formula: C33H32F4N4O6S
• Molecular Weight: 688.70 g/mol
• Exact Mass: 688.20
• IUPAC Name: 2-[[2-[[(3R,6S)-6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-bicyclo[3.2.1]octanyl]amino]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid
• SMILES: C[C@@H]1CC2C[C@H](OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)C(C1)C2Nc1nc2c(F)cc(C(=O)NCC(=O)O)cc2s1
• InChI: InChI=1S/C33H32F4N4O6S/c1-15-8-17-11-24(45-14-21-28(41-47-30(21)16-6-7-16)19-4-2-3-5-23(19)46-33(35,36)37)20(9-15)27(17)39-32-40-29-22(34)10-18(12-25(29)48-32)31(44)38-13-26(42)43/h2-5,10,12,15-17,20,24,27H,6-9,11,13-14H2,1H3,(H,38,44)(H,39,40)(H,42,43)/t15-,17?,20?,24+,27?/m1/s1
• InChIKey: MZIYTCDUGNXCBN-BQFWVCHWSA-N
• XLogP: 7.11
• TPSA: 135.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.70
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(3R,6S)-6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-bicyclo[3.2.1]octanyl]amino]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[(3R,6S)-6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-bicyclo[3.2.1]octanyl]amino]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid (CID 138478111) is 2-[[2-[[(3R,6S)-6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-bicyclo[3.2.1]octanyl]amino]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[(3R,6S)-6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-bicyclo[3.2.1]octanyl]amino]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[(3R,6S)-6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-bicyclo[3.2.1]octanyl]amino]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid is C[C@@H]1CC2C[C@H](OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)C(C1)C2Nc1nc2c(F)cc(C(=O)NCC(=O)O)cc2s1.

What is the InChIKey of 2-[[2-[[(3R,6S)-6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-bicyclo[3.2.1]octanyl]amino]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid?

The InChIKey is MZIYTCDUGNXCBN-BQFWVCHWSA-N. The full InChI is InChI=1S/C33H32F4N4O6S/c1-15-8-17-11-24(45-14-21-28(41-47-30(21)16-6-7-16)19-4-2-3-5-23(19)46-33(35,36)37)20(9-15)27(17)39-32-40-29-22(34)10-18(12-25(29)48-32)31(44)38-13-26(42)43/h2-5,10,12,15-17,20,24,27H,6-9,11,13-14H2,1H3,(H,38,44)(H,39,40)(H,42,43)/t15-,17?,20?,24+,27?/m1/s1.

What are the key properties of 2-[[2-[[(3R,6S)-6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-bicyclo[3.2.1]octanyl]amino]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid?

2-[[2-[[(3R,6S)-6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-bicyclo[3.2.1]octanyl]amino]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid has a molecular weight of 688.70 g/mol, XLogP of 7.11, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(3R,6S)-6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-methyl-8-bicyclo[3.2.1]octanyl]amino]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 138478111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).