ditert-butyl (6S)-6-[(3aS,8aR)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1,5-dicarboxylate

C35H44F3N5O7 — CID 118271180

About ditert-butyl (6S)-6-[(3aS,8aR)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1,5-dicarboxylate

ditert-butyl (6S)-6-[(3aS,8aR)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1,5-dicarboxylate (PubChem CID 118271180) has the molecular formula C35H44F3N5O7 and a molecular weight of 703.76 g/mol. Its IUPAC name is ditert-butyl (6S)-6-[(3aS,8aR)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1,5-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl (6S)-6-[(3aS,8aR)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1,5-dicarboxylate
• PubChem CID: 118271180
• Molecular Formula: C35H44F3N5O7
• Molecular Weight: 703.76 g/mol
• Exact Mass: 703.32
• IUPAC Name: ditert-butyl (6S)-6-[(3aS,8aR)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1,5-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2ncn(C(=O)OC(C)(C)C)c2C[C@H]1C(=O)N1C[C@H]2CCN(C(=O)/C=C/c3ccc(OC(F)(F)F)cc3)CC[C@H]2C1
• InChI: InChI=1S/C35H44F3N5O7/c1-33(2,3)49-31(46)42-20-26-27(43(21-39-26)32(47)50-34(4,5)6)17-28(42)30(45)41-18-23-13-15-40(16-14-24(23)19-41)29(44)12-9-22-7-10-25(11-8-22)48-35(36,37)38/h7-12,21,23-24,28H,13-20H2,1-6H3/b12-9+/t23-,24+,28-/m0/s1
• InChIKey: AKMGHYMKNWCNML-QFQMRJRRSA-N
• XLogP: 5.64
• TPSA: 123.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.76
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (6S)-6-[(3aS,8aR)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1,5-dicarboxylate?

The IUPAC name of ditert-butyl (6S)-6-[(3aS,8aR)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1,5-dicarboxylate (CID 118271180) is ditert-butyl (6S)-6-[(3aS,8aR)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1,5-dicarboxylate.

What is the SMILES notation for ditert-butyl (6S)-6-[(3aS,8aR)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1,5-dicarboxylate?

The canonical SMILES for ditert-butyl (6S)-6-[(3aS,8aR)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1,5-dicarboxylate is CC(C)(C)OC(=O)N1Cc2ncn(C(=O)OC(C)(C)C)c2C[C@H]1C(=O)N1C[C@H]2CCN(C(=O)/C=C/c3ccc(OC(F)(F)F)cc3)CC[C@H]2C1.

What is the InChIKey of ditert-butyl (6S)-6-[(3aS,8aR)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1,5-dicarboxylate?

The InChIKey is AKMGHYMKNWCNML-QFQMRJRRSA-N. The full InChI is InChI=1S/C35H44F3N5O7/c1-33(2,3)49-31(46)42-20-26-27(43(21-39-26)32(47)50-34(4,5)6)17-28(42)30(45)41-18-23-13-15-40(16-14-24(23)19-41)29(44)12-9-22-7-10-25(11-8-22)48-35(36,37)38/h7-12,21,23-24,28H,13-20H2,1-6H3/b12-9+/t23-,24+,28-/m0/s1.

What are the key properties of ditert-butyl (6S)-6-[(3aS,8aR)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1,5-dicarboxylate?

ditert-butyl (6S)-6-[(3aS,8aR)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1,5-dicarboxylate has a molecular weight of 703.76 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (6S)-6-[(3aS,8aR)-6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1,5-dicarboxylate is sourced from PubChem (CID 118271180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).