tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(1,1-difluoroethoxy)phenyl]methyl]-8-fluoro-1-methylidene-1,4-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate;molecular hydrogen

C30H39F3N4O6S — CID 164874167

About tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(1,1-difluoroethoxy)phenyl]methyl]-8-fluoro-1-methylidene-1,4-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate;molecular hydrogen

tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(1,1-difluoroethoxy)phenyl]methyl]-8-fluoro-1-methylidene-1,4-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate;molecular hydrogen (PubChem CID 164874167) has the molecular formula C30H39F3N4O6S and a molecular weight of 640.73 g/mol. Its IUPAC name is tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(1,1-difluoroethoxy)phenyl]methyl]-8-fluoro-1-methylidene-1,4-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(1,1-difluoroethoxy)phenyl]methyl]-8-fluoro-1-methylidene-1,4-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate;molecular hydrogen
• PubChem CID: 164874167
• Molecular Formula: C30H39F3N4O6S
• Molecular Weight: 640.73 g/mol
• Exact Mass: 640.25
• IUPAC Name: tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(1,1-difluoroethoxy)phenyl]methyl]-8-fluoro-1-methylidene-1,4-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate;molecular hydrogen
• SMILES: C=S1(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc2ccc(OC(C)(F)F)cc2)c2cc(-c3nnc(C(C)(C)C)o3)c(F)cc21.[H][H].[H][H]
• InChI: InChI=1S/C30H35F3N4O6S.2H2/c1-28(2,3)26-36-35-24(41-26)19-13-22-23(14-20(19)31)44(8,40)16-21(34-27(39)43-29(4,5)6)25(38)37(22)15-17-9-11-18(12-10-17)42-30(7,32)33;;/h9-14,21H,8,15-16H2,1-7H3,(H,34,39);2*1H/t21-,44?;;/m0../s1
• InChIKey: MGMYMLIMYXDCNY-ZJEMTAABSA-N
• XLogP: 6.17
• TPSA: 123.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.73
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(1,1-difluoroethoxy)phenyl]methyl]-8-fluoro-1-methylidene-1,4-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate;molecular hydrogen?

The IUPAC name of tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(1,1-difluoroethoxy)phenyl]methyl]-8-fluoro-1-methylidene-1,4-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate;molecular hydrogen (CID 164874167) is tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(1,1-difluoroethoxy)phenyl]methyl]-8-fluoro-1-methylidene-1,4-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate;molecular hydrogen.

What is the SMILES notation for tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(1,1-difluoroethoxy)phenyl]methyl]-8-fluoro-1-methylidene-1,4-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate;molecular hydrogen?

The canonical SMILES for tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(1,1-difluoroethoxy)phenyl]methyl]-8-fluoro-1-methylidene-1,4-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate;molecular hydrogen is C=S1(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc2ccc(OC(C)(F)F)cc2)c2cc(-c3nnc(C(C)(C)C)o3)c(F)cc21.[H][H].[H][H].

What is the InChIKey of tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(1,1-difluoroethoxy)phenyl]methyl]-8-fluoro-1-methylidene-1,4-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate;molecular hydrogen?

The InChIKey is MGMYMLIMYXDCNY-ZJEMTAABSA-N. The full InChI is InChI=1S/C30H35F3N4O6S.2H2/c1-28(2,3)26-36-35-24(41-26)19-13-22-23(14-20(19)31)44(8,40)16-21(34-27(39)43-29(4,5)6)25(38)37(22)15-17-9-11-18(12-10-17)42-30(7,32)33;;/h9-14,21H,8,15-16H2,1-7H3,(H,34,39);2*1H/t21-,44?;;/m0../s1.

What are the key properties of tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(1,1-difluoroethoxy)phenyl]methyl]-8-fluoro-1-methylidene-1,4-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate;molecular hydrogen?

tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(1,1-difluoroethoxy)phenyl]methyl]-8-fluoro-1-methylidene-1,4-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate;molecular hydrogen has a molecular weight of 640.73 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(1,1-difluoroethoxy)phenyl]methyl]-8-fluoro-1-methylidene-1,4-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate;molecular hydrogen is sourced from PubChem (CID 164874167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).