[4-[1-[(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl] benzyl carbonate

C43H51ClF3N7O6 — CID 69159218

About [4-[1-[(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl] benzyl carbonate

[4-[1-[(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl] benzyl carbonate (PubChem CID 69159218) has the molecular formula C43H51ClF3N7O6 and a molecular weight of 854.37 g/mol. Its IUPAC name is [4-[1-[(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl] benzyl carbonate.

Molecular Properties

• Compound Name: [4-[1-[(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl] benzyl carbonate
• PubChem CID: 69159218
• Molecular Formula: C43H51ClF3N7O6
• Molecular Weight: 854.37 g/mol
• Exact Mass: 853.35
• IUPAC Name: [4-[1-[(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl] benzyl carbonate
• SMILES: Nc1c(Cl)cc(C[C@@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(OC(=O)OCc4ccccc4)CC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C43H51ClF3N7O6/c44-36-26-30(25-35(39(36)48)43(45,46)47)24-32(27-38(55)51-15-13-34(14-16-51)54-19-10-31-8-4-5-9-37(31)49-41(54)57)40(56)52-17-11-33(12-18-52)50-20-22-53(23-21-50)60-42(58)59-28-29-6-2-1-3-7-29/h1-9,25-26,32-34H,10-24,27-28,48H2,(H,49,57)/t32-/m0/s1
• InChIKey: BWRKVCARUISMJI-YTTGMZPUSA-N
• XLogP: 6.45
• TPSA: 140.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.37
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl] benzyl carbonate?

The IUPAC name of [4-[1-[(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl] benzyl carbonate (CID 69159218) is [4-[1-[(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl] benzyl carbonate.

What is the SMILES notation for [4-[1-[(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl] benzyl carbonate?

The canonical SMILES for [4-[1-[(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl] benzyl carbonate is Nc1c(Cl)cc(C[C@@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(OC(=O)OCc4ccccc4)CC3)CC2)cc1C(F)(F)F.

What is the InChIKey of [4-[1-[(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl] benzyl carbonate?

The InChIKey is BWRKVCARUISMJI-YTTGMZPUSA-N. The full InChI is InChI=1S/C43H51ClF3N7O6/c44-36-26-30(25-35(39(36)48)43(45,46)47)24-32(27-38(55)51-15-13-34(14-16-51)54-19-10-31-8-4-5-9-37(31)49-41(54)57)40(56)52-17-11-33(12-18-52)50-20-22-53(23-21-50)60-42(58)59-28-29-6-2-1-3-7-29/h1-9,25-26,32-34H,10-24,27-28,48H2,(H,49,57)/t32-/m0/s1.

What are the key properties of [4-[1-[(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl] benzyl carbonate?

[4-[1-[(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl] benzyl carbonate has a molecular weight of 854.37 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperazin-1-yl] benzyl carbonate is sourced from PubChem (CID 69159218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).