2-[5-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propyl propanoate

C29H32ClFN4O6S — CID 175596022

About 2-[5-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propyl propanoate

2-[5-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propyl propanoate (PubChem CID 175596022) has the molecular formula C29H32ClFN4O6S and a molecular weight of 619.12 g/mol. Its IUPAC name is 2-[5-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propyl propanoate.

Molecular Properties

• Compound Name: 2-[5-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propyl propanoate
• PubChem CID: 175596022
• Molecular Formula: C29H32ClFN4O6S
• Molecular Weight: 619.12 g/mol
• Exact Mass: 618.17
• IUPAC Name: 2-[5-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propyl propanoate
• SMILES: CCC(=O)OCC(C)c1nnc(-c2cc3c(cc2F)SC[C@H](NC(=O)OC(C)(C)C)C(=O)N3Cc2ccc(Cl)cc2)o1
• InChI: InChI=1S/C29H32ClFN4O6S/c1-6-24(36)39-14-16(2)25-33-34-26(40-25)19-11-22-23(12-20(19)31)42-15-21(32-28(38)41-29(3,4)5)27(37)35(22)13-17-7-9-18(30)10-8-17/h7-12,16,21H,6,13-15H2,1-5H3,(H,32,38)/t16?,21-/m0/s1
• InChIKey: RQXUXPXUHVZCSH-MRNPHLECSA-N
• XLogP: 6.12
• TPSA: 123.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.12
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propyl propanoate?

The IUPAC name of 2-[5-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propyl propanoate (CID 175596022) is 2-[5-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propyl propanoate.

What is the SMILES notation for 2-[5-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propyl propanoate?

The canonical SMILES for 2-[5-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propyl propanoate is CCC(=O)OCC(C)c1nnc(-c2cc3c(cc2F)SC[C@H](NC(=O)OC(C)(C)C)C(=O)N3Cc2ccc(Cl)cc2)o1.

What is the InChIKey of 2-[5-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propyl propanoate?

The InChIKey is RQXUXPXUHVZCSH-MRNPHLECSA-N. The full InChI is InChI=1S/C29H32ClFN4O6S/c1-6-24(36)39-14-16(2)25-33-34-26(40-25)19-11-22-23(12-20(19)31)42-15-21(32-28(38)41-29(3,4)5)27(37)35(22)13-17-7-9-18(30)10-8-17/h7-12,16,21H,6,13-15H2,1-5H3,(H,32,38)/t16?,21-/m0/s1.

What are the key properties of 2-[5-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propyl propanoate?

2-[5-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propyl propanoate has a molecular weight of 619.12 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propyl propanoate is sourced from PubChem (CID 175596022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).