tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

C27H30ClFN4O5S — CID 164874507

About tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 164874507) has the molecular formula C27H30ClFN4O5S and a molecular weight of 577.08 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 164874507
• Molecular Formula: C27H30ClFN4O5S
• Molecular Weight: 577.08 g/mol
• Exact Mass: 576.16
• IUPAC Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CSc2cc(F)c(-c3nc(C(C)(C)CO)no3)cc2N(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C27H30ClFN4O5S/c1-26(2,3)37-25(36)30-19-13-39-21-11-18(29)17(22-31-24(32-38-22)27(4,5)14-34)10-20(21)33(23(19)35)12-15-6-8-16(28)9-7-15/h6-11,19,34H,12-14H2,1-5H3,(H,30,36)/t19-/m0/s1
• InChIKey: ZSTFHFLCZNNCLR-IBGZPJMESA-N
• XLogP: 5.33
• TPSA: 117.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.08
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (CID 164874507) is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CSc2cc(F)c(-c3nc(C(C)(C)CO)no3)cc2N(Cc2ccc(Cl)cc2)C1=O.

What is the InChIKey of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The InChIKey is ZSTFHFLCZNNCLR-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30ClFN4O5S/c1-26(2,3)37-25(36)30-19-13-39-21-11-18(29)17(22-31-24(32-38-22)27(4,5)14-34)10-20(21)33(23(19)35)12-15-6-8-16(28)9-7-15/h6-11,19,34H,12-14H2,1-5H3,(H,30,36)/t19-/m0/s1.

What are the key properties of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 577.08 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 164874507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).