tert-butyl 1-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate

C40H45F3N6O9S — CID 176890714

About tert-butyl 1-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate

tert-butyl 1-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 176890714) has the molecular formula C40H45F3N6O9S and a molecular weight of 842.89 g/mol. Its IUPAC name is tert-butyl 1-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
• PubChem CID: 176890714
• Molecular Formula: C40H45F3N6O9S
• Molecular Weight: 842.89 g/mol
• Exact Mass: 842.29
• IUPAC Name: tert-butyl 1-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2ccc(C(=O)NNC(=O)C34CC(CN(C(=O)OC(C)(C)C)C3)C4)cc2N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)C1=O
• InChI: InChI=1S/C40H45F3N6O9S/c1-37(2,3)57-35(53)45-29-21-59(55,56)31-14-10-26(32(50)46-47-34(52)39-16-24(17-39)19-48(22-39)36(54)58-38(4,5)6)15-30(31)49(33(29)51)20-23-7-13-28(44-18-23)25-8-11-27(12-9-25)40(41,42)43/h7-15,18,24,29H,16-17,19-22H2,1-6H3,(H,45,53)(H,46,50)(H,47,52)/t24?,29-,39?/m0/s1
• InChIKey: QQSFMBAOSYSMPB-PAKJFAOBSA-N
• XLogP: 5.39
• TPSA: 193.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.89
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?

The IUPAC name of tert-butyl 1-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate (CID 176890714) is tert-butyl 1-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate.

What is the SMILES notation for tert-butyl 1-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?

The canonical SMILES for tert-butyl 1-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate is CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2ccc(C(=O)NNC(=O)C34CC(CN(C(=O)OC(C)(C)C)C3)C4)cc2N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)C1=O.

What is the InChIKey of tert-butyl 1-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?

The InChIKey is QQSFMBAOSYSMPB-PAKJFAOBSA-N. The full InChI is InChI=1S/C40H45F3N6O9S/c1-37(2,3)57-35(53)45-29-21-59(55,56)31-14-10-26(32(50)46-47-34(52)39-16-24(17-39)19-48(22-39)36(54)58-38(4,5)6)15-30(31)49(33(29)51)20-23-7-13-28(44-18-23)25-8-11-27(12-9-25)40(41,42)43/h7-15,18,24,29H,16-17,19-22H2,1-6H3,(H,45,53)(H,46,50)(H,47,52)/t24?,29-,39?/m0/s1.

What are the key properties of tert-butyl 1-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?

tert-butyl 1-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate has a molecular weight of 842.89 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-5-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carbonyl]amino]carbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 176890714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).