[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[methyl-[3-[1-[3-oxo-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]propyl]piperidin-4-yl]butyl]amino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C44H59ClF3N7O7 — CID 89378843

About [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[methyl-[3-[1-[3-oxo-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]propyl]piperidin-4-yl]butyl]amino]-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-[methyl-[3-[1-[3-oxo-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]propyl]piperidin-4-yl]butyl]amino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 89378843) has the molecular formula C44H59ClF3N7O7 and a molecular weight of 890.44 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[methyl-[3-[1-[3-oxo-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]propyl]piperidin-4-yl]butyl]amino]-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-[methyl-[3-[1-[3-oxo-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]propyl]piperidin-4-yl]butyl]amino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 89378843
• Molecular Formula: C44H59ClF3N7O7
• Molecular Weight: 890.44 g/mol
• Exact Mass: 889.41
• IUPAC Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[methyl-[3-[1-[3-oxo-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]propyl]piperidin-4-yl]butyl]amino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CC(CCN(C)C(=O)[C@@H](Cc1cc(Cl)c(N)c(C(F)(F)F)c1)OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1)C1CCN(CCC(=O)OCCN2CCCC2=O)CC1
• InChI: InChI=1S/C44H59ClF3N7O7/c1-29(31-10-18-52(19-11-31)20-15-39(57)61-25-24-53-16-5-8-38(53)56)9-17-51(2)41(58)37(28-30-26-34(44(46,47)48)40(49)35(45)27-30)62-43(60)54-21-13-33(14-22-54)55-23-12-32-6-3-4-7-36(32)50-42(55)59/h3-4,6-7,26-27,29,31,33,37H,5,8-25,28,49H2,1-2H3,(H,50,59)/t29?,37-/m1/s1
• InChIKey: LZQSSGNLZUJGGD-HPVOQNGPSA-N
• XLogP: 6.30
• TPSA: 158.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.44
LogP ≤ 5	6.30
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 [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[methyl-[3-[1-[3-oxo-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]propyl]piperidin-4-yl]butyl]amino]-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-[methyl-[3-[1-[3-oxo-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]propyl]piperidin-4-yl]butyl]amino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 89378843) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[methyl-[3-[1-[3-oxo-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]propyl]piperidin-4-yl]butyl]amino]-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-[methyl-[3-[1-[3-oxo-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]propyl]piperidin-4-yl]butyl]amino]-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-[methyl-[3-[1-[3-oxo-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]propyl]piperidin-4-yl]butyl]amino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CC(CCN(C)C(=O)[C@@H](Cc1cc(Cl)c(N)c(C(F)(F)F)c1)OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1)C1CCN(CCC(=O)OCCN2CCCC2=O)CC1.

What is the InChIKey of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[methyl-[3-[1-[3-oxo-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]propyl]piperidin-4-yl]butyl]amino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is LZQSSGNLZUJGGD-HPVOQNGPSA-N. The full InChI is InChI=1S/C44H59ClF3N7O7/c1-29(31-10-18-52(19-11-31)20-15-39(57)61-25-24-53-16-5-8-38(53)56)9-17-51(2)41(58)37(28-30-26-34(44(46,47)48)40(49)35(45)27-30)62-43(60)54-21-13-33(14-22-54)55-23-12-32-6-3-4-7-36(32)50-42(55)59/h3-4,6-7,26-27,29,31,33,37H,5,8-25,28,49H2,1-2H3,(H,50,59)/t29?,37-/m1/s1.

What are the key properties of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[methyl-[3-[1-[3-oxo-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]propyl]piperidin-4-yl]butyl]amino]-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-[methyl-[3-[1-[3-oxo-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]propyl]piperidin-4-yl]butyl]amino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 890.44 g/mol, XLogP of 6.30, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[methyl-[3-[1-[3-oxo-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]propyl]piperidin-4-yl]butyl]amino]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 89378843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).