[[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2-amino-3-methylbutanoate

C36H38BrF3N6O5 — CID 163384108

About [[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2-amino-3-methylbutanoate

[[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 163384108) has the molecular formula C36H38BrF3N6O5 and a molecular weight of 771.64 g/mol. Its IUPAC name is [[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 163384108
• Molecular Formula: C36H38BrF3N6O5
• Molecular Weight: 771.64 g/mol
• Exact Mass: 770.20
• IUPAC Name: [[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2-amino-3-methylbutanoate
• SMILES: CC(C)[C@H](N)C(=O)OCN(C)C(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC5CC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1
• InChI: InChI=1S/C36H38BrF3N6O5/c1-19(2)30(41)35(50)51-18-43(4)32(47)22-7-10-25(11-8-22)45-31-24(14-21-5-6-21)16-42-46(31)29-17-44(20(3)13-26(29)34(45)49)33(48)23-9-12-28(37)27(15-23)36(38,39)40/h7-12,15-16,19-21,30H,5-6,13-14,17-18,41H2,1-4H3/t20-,30-/m0/s1
• InChIKey: XTBZYWZJDPJRMY-WRGVRERRSA-N
• XLogP: 5.36
• TPSA: 132.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.64
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2-amino-3-methylbutanoate (CID 163384108) is [[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OCN(C)C(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC5CC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.

What is the InChIKey of [[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is XTBZYWZJDPJRMY-WRGVRERRSA-N. The full InChI is InChI=1S/C36H38BrF3N6O5/c1-19(2)30(41)35(50)51-18-43(4)32(47)22-7-10-25(11-8-22)45-31-24(14-21-5-6-21)16-42-46(31)29-17-44(20(3)13-26(29)34(45)49)33(48)23-9-12-28(37)27(15-23)36(38,39)40/h7-12,15-16,19-21,30H,5-6,13-14,17-18,41H2,1-4H3/t20-,30-/m0/s1.

What are the key properties of [[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2-amino-3-methylbutanoate?

[[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 771.64 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 163384108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).