tert-butyl 1-[[[(3R)-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate

C37H45F4N5O7S — CID 164874546

About tert-butyl 1-[[[(3R)-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate

tert-butyl 1-[[[(3R)-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 164874546) has the molecular formula C37H45F4N5O7S and a molecular weight of 779.85 g/mol. Its IUPAC name is tert-butyl 1-[[[(3R)-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[[(3R)-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
• PubChem CID: 164874546
• Molecular Formula: C37H45F4N5O7S
• Molecular Weight: 779.85 g/mol
• Exact Mass: 779.30
• IUPAC Name: tert-butyl 1-[[[(3R)-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
• SMILES: C=C1[C@@H](NC(=O)OC(C)(C)C)CSc2ccc(C(=O)NNC(=O)C34CC(CN(C(=O)OC(C)(C)C)C3)C4)cc2N1Cc1ccc(OC(F)(F)C(F)F)cc1
• InChI: InChI=1S/C37H45F4N5O7S/c1-21-26(42-32(49)52-34(2,3)4)19-54-28-13-10-24(14-27(28)46(21)18-22-8-11-25(12-9-22)51-37(40,41)30(38)39)29(47)43-44-31(48)36-15-23(16-36)17-45(20-36)33(50)53-35(5,6)7/h8-14,23,26,30H,1,15-20H2,2-7H3,(H,42,49)(H,43,47)(H,44,48)/t23?,26-,36?/m0/s1
• InChIKey: MQUWWFNPGOCRBN-OSZCHNJXSA-N
• XLogP: 6.85
• TPSA: 138.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.85
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[[(3R)-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?

The IUPAC name of tert-butyl 1-[[[(3R)-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate (CID 164874546) is tert-butyl 1-[[[(3R)-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate.

What is the SMILES notation for tert-butyl 1-[[[(3R)-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?

The canonical SMILES for tert-butyl 1-[[[(3R)-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate is C=C1[C@@H](NC(=O)OC(C)(C)C)CSc2ccc(C(=O)NNC(=O)C34CC(CN(C(=O)OC(C)(C)C)C3)C4)cc2N1Cc1ccc(OC(F)(F)C(F)F)cc1.

What is the InChIKey of tert-butyl 1-[[[(3R)-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?

The InChIKey is MQUWWFNPGOCRBN-OSZCHNJXSA-N. The full InChI is InChI=1S/C37H45F4N5O7S/c1-21-26(42-32(49)52-34(2,3)4)19-54-28-13-10-24(14-27(28)46(21)18-22-8-11-25(12-9-22)51-37(40,41)30(38)39)29(47)43-44-31(48)36-15-23(16-36)17-45(20-36)33(50)53-35(5,6)7/h8-14,23,26,30H,1,15-20H2,2-7H3,(H,42,49)(H,43,47)(H,44,48)/t23?,26-,36?/m0/s1.

What are the key properties of tert-butyl 1-[[[(3R)-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?

tert-butyl 1-[[[(3R)-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate has a molecular weight of 779.85 g/mol, XLogP of 6.85, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[[(3R)-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 164874546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).