benzyl 3,3-difluoro-5-[5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate

C29H31F2N5O8S — CID 176890789

About benzyl 3,3-difluoro-5-[5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate

benzyl 3,3-difluoro-5-[5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (PubChem CID 176890789) has the molecular formula C29H31F2N5O8S and a molecular weight of 647.66 g/mol. Its IUPAC name is benzyl 3,3-difluoro-5-[5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3,3-difluoro-5-[5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
• PubChem CID: 176890789
• Molecular Formula: C29H31F2N5O8S
• Molecular Weight: 647.66 g/mol
• Exact Mass: 647.19
• IUPAC Name: benzyl 3,3-difluoro-5-[5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2ccc(-c3nnc(C4CN(C(=O)OCc5ccccc5)CC(F)(F)C4)o3)cc2NC1=O
• InChI: InChI=1S/C29H31F2N5O8S/c1-28(2,3)44-26(38)33-21-15-45(40,41)22-10-9-18(11-20(22)32-23(21)37)24-34-35-25(43-24)19-12-29(30,31)16-36(13-19)27(39)42-14-17-7-5-4-6-8-17/h4-11,19,21H,12-16H2,1-3H3,(H,32,37)(H,33,38)/t19?,21-/m0/s1
• InChIKey: HLOHIZXVEYYUEH-QWAKEFERSA-N
• XLogP: 4.12
• TPSA: 170.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.66
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-difluoro-5-[5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?

The IUPAC name of benzyl 3,3-difluoro-5-[5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (CID 176890789) is benzyl 3,3-difluoro-5-[5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 3,3-difluoro-5-[5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 3,3-difluoro-5-[5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2ccc(-c3nnc(C4CN(C(=O)OCc5ccccc5)CC(F)(F)C4)o3)cc2NC1=O.

What is the InChIKey of benzyl 3,3-difluoro-5-[5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?

The InChIKey is HLOHIZXVEYYUEH-QWAKEFERSA-N. The full InChI is InChI=1S/C29H31F2N5O8S/c1-28(2,3)44-26(38)33-21-15-45(40,41)22-10-9-18(11-20(22)32-23(21)37)24-34-35-25(43-24)19-12-29(30,31)16-36(13-19)27(39)42-14-17-7-5-4-6-8-17/h4-11,19,21H,12-16H2,1-3H3,(H,32,37)(H,33,38)/t19?,21-/m0/s1.

What are the key properties of benzyl 3,3-difluoro-5-[5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?

benzyl 3,3-difluoro-5-[5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 647.66 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3,3-difluoro-5-[5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 176890789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).