benzyl 4-[1-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate

C43H50F6N8O5 — CID 87508081

About benzyl 4-[1-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate

benzyl 4-[1-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 87508081) has the molecular formula C43H50F6N8O5 and a molecular weight of 872.91 g/mol. Its IUPAC name is benzyl 4-[1-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[1-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 87508081
• Molecular Formula: C43H50F6N8O5
• Molecular Weight: 872.91 g/mol
• Exact Mass: 872.38
• IUPAC Name: benzyl 4-[1-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate
• SMILES: Nc1c(C(F)(F)F)cc(C[C@@H](NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C(=O)OCc4ccccc4)CC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C43H50F6N8O5/c44-42(45,46)33-24-29(25-34(37(33)50)43(47,48)49)26-36(52-39(59)55-17-13-32(14-18-55)57-19-10-30-8-4-5-9-35(30)51-40(57)60)38(58)54-15-11-31(12-16-54)53-20-22-56(23-21-53)41(61)62-27-28-6-2-1-3-7-28/h1-9,24-25,31-32,36H,10-23,26-27,50H2,(H,51,60)(H,52,59)/t36-/m1/s1
• InChIKey: PQIGYXUNVYKBNE-PSXMRANNSA-N
• XLogP: 6.43
• TPSA: 143.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.91
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[1-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate (CID 87508081) is benzyl 4-[1-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[1-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[1-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate is Nc1c(C(F)(F)F)cc(C[C@@H](NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C(=O)OCc4ccccc4)CC3)CC2)cc1C(F)(F)F.

What is the InChIKey of benzyl 4-[1-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate?

The InChIKey is PQIGYXUNVYKBNE-PSXMRANNSA-N. The full InChI is InChI=1S/C43H50F6N8O5/c44-42(45,46)33-24-29(25-34(37(33)50)43(47,48)49)26-36(52-39(59)55-17-13-32(14-18-55)57-19-10-30-8-4-5-9-35(30)51-40(57)60)38(58)54-15-11-31(12-16-54)53-20-22-56(23-21-53)41(61)62-27-28-6-2-1-3-7-28/h1-9,24-25,31-32,36H,10-23,26-27,50H2,(H,51,60)(H,52,59)/t36-/m1/s1.

What are the key properties of benzyl 4-[1-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate?

benzyl 4-[1-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 872.91 g/mol, XLogP of 6.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[1-[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 87508081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).