methyl 3-[6-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-bicyclo[4.1.1]octanyl]propanoate

C36H36F3N5O6S — CID 170786364

About methyl 3-[6-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-bicyclo[4.1.1]octanyl]propanoate

methyl 3-[6-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-bicyclo[4.1.1]octanyl]propanoate (PubChem CID 170786364) has the molecular formula C36H36F3N5O6S and a molecular weight of 723.77 g/mol. Its IUPAC name is methyl 3-[6-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-bicyclo[4.1.1]octanyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[6-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-bicyclo[4.1.1]octanyl]propanoate
• PubChem CID: 170786364
• Molecular Formula: C36H36F3N5O6S
• Molecular Weight: 723.77 g/mol
• Exact Mass: 723.23
• IUPAC Name: methyl 3-[6-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-bicyclo[4.1.1]octanyl]propanoate
• SMILES: COC(=O)CCC1CCC2(c3nnc(-c4ccc5c(c4)N(Cc4ccc(-c6ccc(C(F)(F)F)cc6)nc4)C(=O)[C@@H](N)CS5(=O)=O)o3)CC(C1)C2
• InChI: InChI=1S/C36H36F3N5O6S/c1-49-31(45)11-3-21-12-13-35(16-23(14-21)17-35)34-43-42-32(50-34)25-6-10-30-29(15-25)44(33(46)27(40)20-51(30,47)48)19-22-2-9-28(41-18-22)24-4-7-26(8-5-24)36(37,38)39/h2,4-10,15,18,21,23,27H,3,11-14,16-17,19-20,40H2,1H3/t21?,23?,27-,35?/m0/s1
• InChIKey: ADPMKZGZTJSFCR-LCQOSEPZSA-N
• XLogP: 5.87
• TPSA: 158.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.77
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-bicyclo[4.1.1]octanyl]propanoate?

The IUPAC name of methyl 3-[6-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-bicyclo[4.1.1]octanyl]propanoate (CID 170786364) is methyl 3-[6-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-bicyclo[4.1.1]octanyl]propanoate.

What is the SMILES notation for methyl 3-[6-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-bicyclo[4.1.1]octanyl]propanoate?

The canonical SMILES for methyl 3-[6-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-bicyclo[4.1.1]octanyl]propanoate is COC(=O)CCC1CCC2(c3nnc(-c4ccc5c(c4)N(Cc4ccc(-c6ccc(C(F)(F)F)cc6)nc4)C(=O)[C@@H](N)CS5(=O)=O)o3)CC(C1)C2.

What is the InChIKey of methyl 3-[6-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-bicyclo[4.1.1]octanyl]propanoate?

The InChIKey is ADPMKZGZTJSFCR-LCQOSEPZSA-N. The full InChI is InChI=1S/C36H36F3N5O6S/c1-49-31(45)11-3-21-12-13-35(16-23(14-21)17-35)34-43-42-32(50-34)25-6-10-30-29(15-25)44(33(46)27(40)20-51(30,47)48)19-22-2-9-28(41-18-22)24-4-7-26(8-5-24)36(37,38)39/h2,4-10,15,18,21,23,27H,3,11-14,16-17,19-20,40H2,1H3/t21?,23?,27-,35?/m0/s1.

What are the key properties of methyl 3-[6-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-bicyclo[4.1.1]octanyl]propanoate?

methyl 3-[6-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-bicyclo[4.1.1]octanyl]propanoate has a molecular weight of 723.77 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3-bicyclo[4.1.1]octanyl]propanoate is sourced from PubChem (CID 170786364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).