N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide;but-2-enedioic acid

C30H34F3N3O6 — CID 66940090

About N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide;but-2-enedioic acid

N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide;but-2-enedioic acid (PubChem CID 66940090) has the molecular formula C30H34F3N3O6 and a molecular weight of 589.61 g/mol. Its IUPAC name is N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide;but-2-enedioic acid.

Molecular Properties

• Compound Name: N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide;but-2-enedioic acid
• PubChem CID: 66940090
• Molecular Formula: C30H34F3N3O6
• Molecular Weight: 589.61 g/mol
• Exact Mass: 589.24
• IUPAC Name: N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide;but-2-enedioic acid
• SMILES: N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CNC(=O)CCc1ccccc1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C26H30F3N3O2.C4H4O4/c27-21-14-23(29)22(28)12-17(21)13-24(30)18-10-19-7-8-20(11-18)32(19)26(34)15-31-25(33)9-6-16-4-2-1-3-5-16;5-3(6)1-2-4(7)8/h1-5,12,14,18-20,24H,6-11,13,15,30H2,(H,31,33);1-2H,(H,5,6)(H,7,8)/t18?,19-,20+,24-;/m1./s1
• InChIKey: BGKJCYPOZCMQJD-OKVBUTJWSA-N
• XLogP: 3.20
• TPSA: 150.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.61
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide;but-2-enedioic acid?

The IUPAC name of N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide;but-2-enedioic acid (CID 66940090) is N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide;but-2-enedioic acid.

What is the SMILES notation for N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide;but-2-enedioic acid?

The canonical SMILES for N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide;but-2-enedioic acid is N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CNC(=O)CCc1ccccc1.O=C(O)C=CC(=O)O.

What is the InChIKey of N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide;but-2-enedioic acid?

The InChIKey is BGKJCYPOZCMQJD-OKVBUTJWSA-N. The full InChI is InChI=1S/C26H30F3N3O2.C4H4O4/c27-21-14-23(29)22(28)12-17(21)13-24(30)18-10-19-7-8-20(11-18)32(19)26(34)15-31-25(33)9-6-16-4-2-1-3-5-16;5-3(6)1-2-4(7)8/h1-5,12,14,18-20,24H,6-11,13,15,30H2,(H,31,33);1-2H,(H,5,6)(H,7,8)/t18?,19-,20+,24-;/m1./s1.

What are the key properties of N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide;but-2-enedioic acid?

N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide;but-2-enedioic acid has a molecular weight of 589.61 g/mol, XLogP of 3.20, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide;but-2-enedioic acid is sourced from PubChem (CID 66940090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).