2-piperidin-1-ylethyl 1-[1-[(2R)-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]-4-methylpiperidine-4-carboxylate

C44H59ClF3N7O6 — CID 58135937

About 2-piperidin-1-ylethyl 1-[1-[(2R)-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]-4-methylpiperidine-4-carboxylate

2-piperidin-1-ylethyl 1-[1-[(2R)-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]-4-methylpiperidine-4-carboxylate (PubChem CID 58135937) has the molecular formula C44H59ClF3N7O6 and a molecular weight of 874.45 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl 1-[1-[(2R)-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]-4-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: 2-piperidin-1-ylethyl 1-[1-[(2R)-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]-4-methylpiperidine-4-carboxylate
• PubChem CID: 58135937
• Molecular Formula: C44H59ClF3N7O6
• Molecular Weight: 874.45 g/mol
• Exact Mass: 873.42
• IUPAC Name: 2-piperidin-1-ylethyl 1-[1-[(2R)-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]-4-methylpiperidine-4-carboxylate
• SMILES: CC1(C(=O)OCCN2CCCCC2)CCN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C44H59ClF3N7O6/c1-43(40(57)60-26-25-51-16-5-2-6-17-51)14-23-52(24-15-43)32-10-18-53(19-11-32)39(56)37(29-30-27-34(44(46,47)48)38(49)35(45)28-30)61-42(59)54-20-12-33(13-21-54)55-22-9-31-7-3-4-8-36(31)50-41(55)58/h3-4,7-8,27-28,32-33,37H,2,5-6,9-26,29,49H2,1H3,(H,50,58)/t37-/m1/s1
• InChIKey: ZFLHABXVYOBPEW-DIPNUNPCSA-N
• XLogP: 6.67
• TPSA: 140.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.45
LogP ≤ 5	6.67
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 2-piperidin-1-ylethyl 1-[1-[(2R)-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]-4-methylpiperidine-4-carboxylate?

The IUPAC name of 2-piperidin-1-ylethyl 1-[1-[(2R)-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]-4-methylpiperidine-4-carboxylate (CID 58135937) is 2-piperidin-1-ylethyl 1-[1-[(2R)-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]-4-methylpiperidine-4-carboxylate.

What is the SMILES notation for 2-piperidin-1-ylethyl 1-[1-[(2R)-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]-4-methylpiperidine-4-carboxylate?

The canonical SMILES for 2-piperidin-1-ylethyl 1-[1-[(2R)-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]-4-methylpiperidine-4-carboxylate is CC1(C(=O)OCCN2CCCCC2)CCN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of 2-piperidin-1-ylethyl 1-[1-[(2R)-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]-4-methylpiperidine-4-carboxylate?

The InChIKey is ZFLHABXVYOBPEW-DIPNUNPCSA-N. The full InChI is InChI=1S/C44H59ClF3N7O6/c1-43(40(57)60-26-25-51-16-5-2-6-17-51)14-23-52(24-15-43)32-10-18-53(19-11-32)39(56)37(29-30-27-34(44(46,47)48)38(49)35(45)28-30)61-42(59)54-20-12-33(13-21-54)55-22-9-31-7-3-4-8-36(31)50-41(55)58/h3-4,7-8,27-28,32-33,37H,2,5-6,9-26,29,49H2,1H3,(H,50,58)/t37-/m1/s1.

What are the key properties of 2-piperidin-1-ylethyl 1-[1-[(2R)-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]-4-methylpiperidine-4-carboxylate?

2-piperidin-1-ylethyl 1-[1-[(2R)-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]-4-methylpiperidine-4-carboxylate has a molecular weight of 874.45 g/mol, XLogP of 6.67, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-piperidin-1-ylethyl 1-[1-[(2R)-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]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 58135937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).