[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[1-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C40H52ClF3N8O7 — CID 162582899

About [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[1-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[1-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 162582899) has the molecular formula C40H52ClF3N8O7 and a molecular weight of 849.35 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[1-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[1-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 162582899
• Molecular Formula: C40H52ClF3N8O7
• Molecular Weight: 849.35 g/mol
• Exact Mass: 848.36
• IUPAC Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[1-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CN(C)C(=O)COC(=O)CN1CCC(CN2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)C1
• InChI: InChI=1S/C40H52ClF3N8O7/c1-47(2)34(53)25-58-35(54)24-49-11-7-26(23-49)22-48-15-17-50(18-16-48)37(55)33(21-27-19-30(40(42,43)44)36(45)31(41)20-27)59-39(57)51-12-9-29(10-13-51)52-14-8-28-5-3-4-6-32(28)46-38(52)56/h3-6,19-20,26,29,33H,7-18,21-25,45H2,1-2H3,(H,46,56)/t26?,33-/m1/s1
• InChIKey: IKLDBKJLNIOFIF-NXDCZNQUSA-N
• XLogP: 3.64
• TPSA: 161.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	849.35
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[1-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[1-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 162582899) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[1-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[1-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[1-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CN(C)C(=O)COC(=O)CN1CCC(CN2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)C1.

What is the InChIKey of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[1-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is IKLDBKJLNIOFIF-NXDCZNQUSA-N. The full InChI is InChI=1S/C40H52ClF3N8O7/c1-47(2)34(53)25-58-35(54)24-49-11-7-26(23-49)22-48-15-17-50(18-16-48)37(55)33(21-27-19-30(40(42,43)44)36(45)31(41)20-27)59-39(57)51-12-9-29(10-13-51)52-14-8-28-5-3-4-6-32(28)46-38(52)56/h3-6,19-20,26,29,33H,7-18,21-25,45H2,1-2H3,(H,46,56)/t26?,33-/m1/s1.

What are the key properties of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[1-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[1-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 849.35 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[1-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 162582899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).