[(2R)-1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-oxo-5-(4-piperazin-1-ylcyclohexyl)pentan-2-yl] 3-[4-(2-oxo-4,5-dihydro-1H-thieno[3,4-d][1,3]diazepin-3-yl)cyclohexyl]propanoate

C38H51BrF3N5O4S — CID 143122574

About [(2R)-1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-oxo-5-(4-piperazin-1-ylcyclohexyl)pentan-2-yl] 3-[4-(2-oxo-4,5-dihydro-1H-thieno[3,4-d][1,3]diazepin-3-yl)cyclohexyl]propanoate

[(2R)-1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-oxo-5-(4-piperazin-1-ylcyclohexyl)pentan-2-yl] 3-[4-(2-oxo-4,5-dihydro-1H-thieno[3,4-d][1,3]diazepin-3-yl)cyclohexyl]propanoate (PubChem CID 143122574) has the molecular formula C38H51BrF3N5O4S and a molecular weight of 810.82 g/mol. Its IUPAC name is [(2R)-1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-oxo-5-(4-piperazin-1-ylcyclohexyl)pentan-2-yl] 3-[4-(2-oxo-4,5-dihydro-1H-thieno[3,4-d][1,3]diazepin-3-yl)cyclohexyl]propanoate.

Molecular Properties

• Compound Name: [(2R)-1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-oxo-5-(4-piperazin-1-ylcyclohexyl)pentan-2-yl] 3-[4-(2-oxo-4,5-dihydro-1H-thieno[3,4-d][1,3]diazepin-3-yl)cyclohexyl]propanoate
• PubChem CID: 143122574
• Molecular Formula: C38H51BrF3N5O4S
• Molecular Weight: 810.82 g/mol
• Exact Mass: 809.28
• IUPAC Name: [(2R)-1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-oxo-5-(4-piperazin-1-ylcyclohexyl)pentan-2-yl] 3-[4-(2-oxo-4,5-dihydro-1H-thieno[3,4-d][1,3]diazepin-3-yl)cyclohexyl]propanoate
• SMILES: Nc1c(Br)cc(C[C@@H](OC(=O)CCC2CCC(N3CCc4cscc4NC3=O)CC2)C(=O)CCC2CCC(N3CCNCC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C38H51BrF3N5O4S/c39-31-20-26(19-30(36(31)43)38(40,41)42)21-34(33(48)11-5-24-1-7-28(8-2-24)46-17-14-44-15-18-46)51-35(49)12-6-25-3-9-29(10-4-25)47-16-13-27-22-52-23-32(27)45-37(47)50/h19-20,22-25,28-29,34,44H,1-18,21,43H2,(H,45,50)/t24?,25?,28?,29?,34-/m1/s1
• InChIKey: WETIIHCCPJPLSF-RKXFIWBMSA-N
• XLogP: 7.81
• TPSA: 117.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.82
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-oxo-5-(4-piperazin-1-ylcyclohexyl)pentan-2-yl] 3-[4-(2-oxo-4,5-dihydro-1H-thieno[3,4-d][1,3]diazepin-3-yl)cyclohexyl]propanoate?

The IUPAC name of [(2R)-1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-oxo-5-(4-piperazin-1-ylcyclohexyl)pentan-2-yl] 3-[4-(2-oxo-4,5-dihydro-1H-thieno[3,4-d][1,3]diazepin-3-yl)cyclohexyl]propanoate (CID 143122574) is [(2R)-1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-oxo-5-(4-piperazin-1-ylcyclohexyl)pentan-2-yl] 3-[4-(2-oxo-4,5-dihydro-1H-thieno[3,4-d][1,3]diazepin-3-yl)cyclohexyl]propanoate.

What is the SMILES notation for [(2R)-1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-oxo-5-(4-piperazin-1-ylcyclohexyl)pentan-2-yl] 3-[4-(2-oxo-4,5-dihydro-1H-thieno[3,4-d][1,3]diazepin-3-yl)cyclohexyl]propanoate?

The canonical SMILES for [(2R)-1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-oxo-5-(4-piperazin-1-ylcyclohexyl)pentan-2-yl] 3-[4-(2-oxo-4,5-dihydro-1H-thieno[3,4-d][1,3]diazepin-3-yl)cyclohexyl]propanoate is Nc1c(Br)cc(C[C@@H](OC(=O)CCC2CCC(N3CCc4cscc4NC3=O)CC2)C(=O)CCC2CCC(N3CCNCC3)CC2)cc1C(F)(F)F.

What is the InChIKey of [(2R)-1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-oxo-5-(4-piperazin-1-ylcyclohexyl)pentan-2-yl] 3-[4-(2-oxo-4,5-dihydro-1H-thieno[3,4-d][1,3]diazepin-3-yl)cyclohexyl]propanoate?

The InChIKey is WETIIHCCPJPLSF-RKXFIWBMSA-N. The full InChI is InChI=1S/C38H51BrF3N5O4S/c39-31-20-26(19-30(36(31)43)38(40,41)42)21-34(33(48)11-5-24-1-7-28(8-2-24)46-17-14-44-15-18-46)51-35(49)12-6-25-3-9-29(10-4-25)47-16-13-27-22-52-23-32(27)45-37(47)50/h19-20,22-25,28-29,34,44H,1-18,21,43H2,(H,45,50)/t24?,25?,28?,29?,34-/m1/s1.

What are the key properties of [(2R)-1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-oxo-5-(4-piperazin-1-ylcyclohexyl)pentan-2-yl] 3-[4-(2-oxo-4,5-dihydro-1H-thieno[3,4-d][1,3]diazepin-3-yl)cyclohexyl]propanoate?

[(2R)-1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-oxo-5-(4-piperazin-1-ylcyclohexyl)pentan-2-yl] 3-[4-(2-oxo-4,5-dihydro-1H-thieno[3,4-d][1,3]diazepin-3-yl)cyclohexyl]propanoate has a molecular weight of 810.82 g/mol, XLogP of 7.81, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-oxo-5-(4-piperazin-1-ylcyclohexyl)pentan-2-yl] 3-[4-(2-oxo-4,5-dihydro-1H-thieno[3,4-d][1,3]diazepin-3-yl)cyclohexyl]propanoate is sourced from PubChem (CID 143122574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).