3-O-tert-butyl 1-O-ethyl (2R)-2-[[1-[1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-4-yl]amino]propanedioate

C44H59ClF3N7O8 — CID 87212347

About 3-O-tert-butyl 1-O-ethyl (2R)-2-[[1-[1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-4-yl]amino]propanedioate

3-O-tert-butyl 1-O-ethyl (2R)-2-[[1-[1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-4-yl]amino]propanedioate (PubChem CID 87212347) has the molecular formula C44H59ClF3N7O8 and a molecular weight of 906.44 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl (2R)-2-[[1-[1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-4-yl]amino]propanedioate.

Molecular Properties

• Compound Name: 3-O-tert-butyl 1-O-ethyl (2R)-2-[[1-[1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-4-yl]amino]propanedioate
• PubChem CID: 87212347
• Molecular Formula: C44H59ClF3N7O8
• Molecular Weight: 906.44 g/mol
• Exact Mass: 905.41
• IUPAC Name: 3-O-tert-butyl 1-O-ethyl (2R)-2-[[1-[1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-4-yl]amino]propanedioate
• SMILES: CCOC(=O)[C@@H](NC1CCN(C2CCN(C(=O)C(Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C44H59ClF3N7O8/c1-5-61-39(57)37(40(58)63-43(2,3)4)50-29-11-17-52(18-12-29)30-13-19-53(20-14-30)38(56)35(26-27-24-32(44(46,47)48)36(49)33(45)25-27)62-42(60)54-21-15-31(16-22-54)55-23-10-28-8-6-7-9-34(28)51-41(55)59/h6-9,24-25,29-31,35,37,50H,5,10-23,26,49H2,1-4H3,(H,51,59)/t35?,37-/m1/s1
• InChIKey: CVWOKNQYNKFJCU-DCOMVGMMSA-N
• XLogP: 5.86
• TPSA: 176.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.44
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl (2R)-2-[[1-[1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-4-yl]amino]propanedioate?

The IUPAC name of 3-O-tert-butyl 1-O-ethyl (2R)-2-[[1-[1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-4-yl]amino]propanedioate (CID 87212347) is 3-O-tert-butyl 1-O-ethyl (2R)-2-[[1-[1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-4-yl]amino]propanedioate.

What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl (2R)-2-[[1-[1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-4-yl]amino]propanedioate?

The canonical SMILES for 3-O-tert-butyl 1-O-ethyl (2R)-2-[[1-[1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-4-yl]amino]propanedioate is CCOC(=O)[C@@H](NC1CCN(C2CCN(C(=O)C(Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1)C(=O)OC(C)(C)C.

What is the InChIKey of 3-O-tert-butyl 1-O-ethyl (2R)-2-[[1-[1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-4-yl]amino]propanedioate?

The InChIKey is CVWOKNQYNKFJCU-DCOMVGMMSA-N. The full InChI is InChI=1S/C44H59ClF3N7O8/c1-5-61-39(57)37(40(58)63-43(2,3)4)50-29-11-17-52(18-12-29)30-13-19-53(20-14-30)38(56)35(26-27-24-32(44(46,47)48)36(49)33(45)25-27)62-42(60)54-21-15-31(16-22-54)55-23-10-28-8-6-7-9-34(28)51-41(55)59/h6-9,24-25,29-31,35,37,50H,5,10-23,26,49H2,1-4H3,(H,51,59)/t35?,37-/m1/s1.

What are the key properties of 3-O-tert-butyl 1-O-ethyl (2R)-2-[[1-[1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-4-yl]amino]propanedioate?

3-O-tert-butyl 1-O-ethyl (2R)-2-[[1-[1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-4-yl]amino]propanedioate has a molecular weight of 906.44 g/mol, XLogP of 5.86, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-tert-butyl 1-O-ethyl (2R)-2-[[1-[1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-4-yl]amino]propanedioate is sourced from PubChem (CID 87212347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).