benzyl 3-[5-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

C40H45N5O9S — CID 164873921

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

benzyl 3-[5-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 164873921) has the molecular formula C40H45N5O9S and a molecular weight of 771.89 g/mol. Its IUPAC name is benzyl 3-[5-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[5-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 164873921
• Molecular Formula: C40H45N5O9S
• Molecular Weight: 771.89 g/mol
• Exact Mass: 771.29
• IUPAC Name: benzyl 3-[5-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2ccc(-c3nnc(C4CCN(C(=O)OCc5ccccc5)C4)o3)cc2N(Cc2ccc(OC3CCCC3)cc2)C1=O
• InChI: InChI=1S/C40H45N5O9S/c1-40(2,3)54-38(47)41-32-25-55(49,50)34-18-15-28(21-33(34)45(37(32)46)22-26-13-16-31(17-14-26)52-30-11-7-8-12-30)35-42-43-36(53-35)29-19-20-44(23-29)39(48)51-24-27-9-5-4-6-10-27/h4-6,9-10,13-18,21,29-30,32H,7-8,11-12,19-20,22-25H2,1-3H3,(H,41,47)/t29?,32-/m0/s1
• InChIKey: RIUOVFHGNFOQTF-VQSVVBPOSA-N
• XLogP: 6.40
• TPSA: 170.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.89
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of benzyl 3-[5-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (CID 164873921) is benzyl 3-[5-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for benzyl 3-[5-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2ccc(-c3nnc(C4CCN(C(=O)OCc5ccccc5)C4)o3)cc2N(Cc2ccc(OC3CCCC3)cc2)C1=O.

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

The InChIKey is RIUOVFHGNFOQTF-VQSVVBPOSA-N. The full InChI is InChI=1S/C40H45N5O9S/c1-40(2,3)54-38(47)41-32-25-55(49,50)34-18-15-28(21-33(34)45(37(32)46)22-26-13-16-31(17-14-26)52-30-11-7-8-12-30)35-42-43-36(53-35)29-19-20-44(23-29)39(48)51-24-27-9-5-4-6-10-27/h4-6,9-10,13-18,21,29-30,32H,7-8,11-12,19-20,22-25H2,1-3H3,(H,41,47)/t29?,32-/m0/s1.

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

benzyl 3-[5-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 771.89 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[5-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164873921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).