methyl 5-[5-[(3R)-3-amino-5-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3,3-difluoropiperidine-1-carboxylate

C31H33F2N7O7S — CID 176890757

About methyl 5-[5-[(3R)-3-amino-5-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3,3-difluoropiperidine-1-carboxylate

methyl 5-[5-[(3R)-3-amino-5-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 176890757) has the molecular formula C31H33F2N7O7S and a molecular weight of 685.71 g/mol. Its IUPAC name is methyl 5-[5-[(3R)-3-amino-5-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[5-[(3R)-3-amino-5-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3,3-difluoropiperidine-1-carboxylate
• PubChem CID: 176890757
• Molecular Formula: C31H33F2N7O7S
• Molecular Weight: 685.71 g/mol
• Exact Mass: 685.21
• IUPAC Name: methyl 5-[5-[(3R)-3-amino-5-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3,3-difluoropiperidine-1-carboxylate
• SMILES: COC(=O)N1CC(c2nnc(-c3ccc4c(c3)N(Cc3ccc(-c5noc(C(C)(C)C)n5)cc3)C(=O)[C@@H](N)CS4(=O)=O)o2)CC(F)(F)C1
• InChI: InChI=1S/C31H33F2N7O7S/c1-30(2,3)28-35-24(38-47-28)18-7-5-17(6-8-18)13-40-22-11-19(9-10-23(22)48(43,44)15-21(34)27(40)41)25-36-37-26(46-25)20-12-31(32,33)16-39(14-20)29(42)45-4/h5-11,20-21H,12-16,34H2,1-4H3/t20?,21-/m0/s1
• InChIKey: XWDTZUUUSNQYNG-LBAQZLPGSA-N
• XLogP: 3.92
• TPSA: 187.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.71
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[(3R)-3-amino-5-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3,3-difluoropiperidine-1-carboxylate?

The IUPAC name of methyl 5-[5-[(3R)-3-amino-5-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3,3-difluoropiperidine-1-carboxylate (CID 176890757) is methyl 5-[5-[(3R)-3-amino-5-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3,3-difluoropiperidine-1-carboxylate.

What is the SMILES notation for methyl 5-[5-[(3R)-3-amino-5-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3,3-difluoropiperidine-1-carboxylate?

The canonical SMILES for methyl 5-[5-[(3R)-3-amino-5-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3,3-difluoropiperidine-1-carboxylate is COC(=O)N1CC(c2nnc(-c3ccc4c(c3)N(Cc3ccc(-c5noc(C(C)(C)C)n5)cc3)C(=O)[C@@H](N)CS4(=O)=O)o2)CC(F)(F)C1.

What is the InChIKey of methyl 5-[5-[(3R)-3-amino-5-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3,3-difluoropiperidine-1-carboxylate?

The InChIKey is XWDTZUUUSNQYNG-LBAQZLPGSA-N. The full InChI is InChI=1S/C31H33F2N7O7S/c1-30(2,3)28-35-24(38-47-28)18-7-5-17(6-8-18)13-40-22-11-19(9-10-23(22)48(43,44)15-21(34)27(40)41)25-36-37-26(46-25)20-12-31(32,33)16-39(14-20)29(42)45-4/h5-11,20-21H,12-16,34H2,1-4H3/t20?,21-/m0/s1.

What are the key properties of methyl 5-[5-[(3R)-3-amino-5-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3,3-difluoropiperidine-1-carboxylate?

methyl 5-[5-[(3R)-3-amino-5-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 685.71 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[5-[(3R)-3-amino-5-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 176890757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).