2-[3-[4-[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]piperazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid

C38H47ClF3N7O6 — CID 66941569

About 2-[3-[4-[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]piperazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid

2-[3-[4-[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]piperazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid (PubChem CID 66941569) has the molecular formula C38H47ClF3N7O6 and a molecular weight of 790.28 g/mol. Its IUPAC name is 2-[3-[4-[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]piperazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[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]piperazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid
• PubChem CID: 66941569
• Molecular Formula: C38H47ClF3N7O6
• Molecular Weight: 790.28 g/mol
• Exact Mass: 789.32
• IUPAC Name: 2-[3-[4-[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]piperazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid
• SMILES: Nc1c(Cl)cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CC4CCC(C3)N4CC(=O)O)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C38H47ClF3N7O6/c39-30-18-23(17-29(34(30)43)38(40,41)42)19-32(35(52)46-15-13-45(14-16-46)28-20-26-5-6-27(21-28)49(26)22-33(50)51)55-37(54)47-10-8-25(9-11-47)48-12-7-24-3-1-2-4-31(24)44-36(48)53/h1-4,17-18,25-28,32H,5-16,19-22,43H2,(H,44,53)(H,50,51)
• InChIKey: DWWLLNLRWLEWHO-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 151.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	790.28
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[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]piperazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid?

The IUPAC name of 2-[3-[4-[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]piperazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid (CID 66941569) is 2-[3-[4-[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]piperazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid.

What is the SMILES notation for 2-[3-[4-[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]piperazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid?

The canonical SMILES for 2-[3-[4-[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]piperazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid is Nc1c(Cl)cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CC4CCC(C3)N4CC(=O)O)CC2)cc1C(F)(F)F.

What is the InChIKey of 2-[3-[4-[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]piperazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid?

The InChIKey is DWWLLNLRWLEWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47ClF3N7O6/c39-30-18-23(17-29(34(30)43)38(40,41)42)19-32(35(52)46-15-13-45(14-16-46)28-20-26-5-6-27(21-28)49(26)22-33(50)51)55-37(54)47-10-8-25(9-11-47)48-12-7-24-3-1-2-4-31(24)44-36(48)53/h1-4,17-18,25-28,32H,5-16,19-22,43H2,(H,44,53)(H,50,51).

What are the key properties of 2-[3-[4-[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]piperazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid?

2-[3-[4-[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]piperazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid has a molecular weight of 790.28 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[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]piperazin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid is sourced from PubChem (CID 66941569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).