methyl 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

C34H41N5O9S — CID 169274377

About methyl 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

methyl 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 169274377) has the molecular formula C34H41N5O9S and a molecular weight of 695.80 g/mol. Its IUPAC name is methyl 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: methyl 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: 169274377
• Molecular Formula: C34H41N5O9S
• Molecular Weight: 695.80 g/mol
• Exact Mass: 695.26
• IUPAC Name: methyl 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: COC(=O)N1CCC(c2nnc(-c3ccc4c(c3)N(Cc3ccc(OC5CCCC5)cc3)C(=O)[C@@H](NC(=O)OC(C)(C)C)CS4(=O)=O)o2)C1
• InChI: InChI=1S/C34H41N5O9S/c1-34(2,3)48-32(41)35-26-20-49(43,44)28-14-11-22(29-36-37-30(47-29)23-15-16-38(19-23)33(42)45-4)17-27(28)39(31(26)40)18-21-9-12-25(13-10-21)46-24-7-5-6-8-24/h9-14,17,23-24,26H,5-8,15-16,18-20H2,1-4H3,(H,35,41)/t23?,26-/m0/s1
• InChIKey: AXGXTVIZKCRZMV-NASUQTAISA-N
• XLogP: 4.83
• TPSA: 170.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.80
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 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 169274377) is methyl 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 methyl 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 methyl 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 COC(=O)N1CCC(c2nnc(-c3ccc4c(c3)N(Cc3ccc(OC5CCCC5)cc3)C(=O)[C@@H](NC(=O)OC(C)(C)C)CS4(=O)=O)o2)C1.

What is the InChIKey of methyl 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 AXGXTVIZKCRZMV-NASUQTAISA-N. The full InChI is InChI=1S/C34H41N5O9S/c1-34(2,3)48-32(41)35-26-20-49(43,44)28-14-11-22(29-36-37-30(47-29)23-15-16-38(19-23)33(42)45-4)17-27(28)39(31(26)40)18-21-9-12-25(13-10-21)46-24-7-5-6-8-24/h9-14,17,23-24,26H,5-8,15-16,18-20H2,1-4H3,(H,35,41)/t23?,26-/m0/s1.

What are the key properties of methyl 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?

methyl 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 695.80 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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 169274377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).