butyl 6-[4-[(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]piperazin-1-yl]pyridine-3-carboxylate

C39H45ClF3N7O6 — CID 59842660

About butyl 6-[4-[(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]piperazin-1-yl]pyridine-3-carboxylate

butyl 6-[4-[(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]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 59842660) has the molecular formula C39H45ClF3N7O6 and a molecular weight of 800.28 g/mol. Its IUPAC name is butyl 6-[4-[(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]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: butyl 6-[4-[(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]piperazin-1-yl]pyridine-3-carboxylate
• PubChem CID: 59842660
• Molecular Formula: C39H45ClF3N7O6
• Molecular Weight: 800.28 g/mol
• Exact Mass: 799.31
• IUPAC Name: butyl 6-[4-[(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]piperazin-1-yl]pyridine-3-carboxylate
• SMILES: CCCCOC(=O)c1ccc(N2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)nc1
• InChI: InChI=1S/C39H45ClF3N7O6/c1-2-3-20-55-36(52)27-8-9-33(45-24-27)47-16-18-48(19-17-47)35(51)32(23-25-21-29(39(41,42)43)34(44)30(40)22-25)56-38(54)49-13-11-28(12-14-49)50-15-10-26-6-4-5-7-31(26)46-37(50)53/h4-9,21-22,24,28,32H,2-3,10-20,23,44H2,1H3,(H,46,53)/t32-/m1/s1
• InChIKey: ACCVVNNXIJGEGR-JGCGQSQUSA-N
• XLogP: 6.24
• TPSA: 150.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.28
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 6-[4-[(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]piperazin-1-yl]pyridine-3-carboxylate?

The IUPAC name of butyl 6-[4-[(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]piperazin-1-yl]pyridine-3-carboxylate (CID 59842660) is butyl 6-[4-[(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]piperazin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for butyl 6-[4-[(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]piperazin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for butyl 6-[4-[(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]piperazin-1-yl]pyridine-3-carboxylate is CCCCOC(=O)c1ccc(N2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)nc1.

What is the InChIKey of butyl 6-[4-[(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]piperazin-1-yl]pyridine-3-carboxylate?

The InChIKey is ACCVVNNXIJGEGR-JGCGQSQUSA-N. The full InChI is InChI=1S/C39H45ClF3N7O6/c1-2-3-20-55-36(52)27-8-9-33(45-24-27)47-16-18-48(19-17-47)35(51)32(23-25-21-29(39(41,42)43)34(44)30(40)22-25)56-38(54)49-13-11-28(12-14-49)50-15-10-26-6-4-5-7-31(26)46-37(50)53/h4-9,21-22,24,28,32H,2-3,10-20,23,44H2,1H3,(H,46,53)/t32-/m1/s1.

What are the key properties of butyl 6-[4-[(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]piperazin-1-yl]pyridine-3-carboxylate?

butyl 6-[4-[(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]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 800.28 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 6-[4-[(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]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59842660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).