2-[(3R)-3-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-(2,4,5-trifluorophenyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C26H34F3N5O4 — CID 56653341

About 2-[(3R)-3-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-(2,4,5-trifluorophenyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

2-[(3R)-3-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-(2,4,5-trifluorophenyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 56653341) has the molecular formula C26H34F3N5O4 and a molecular weight of 537.58 g/mol. Its IUPAC name is 2-[(3R)-3-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-(2,4,5-trifluorophenyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(3R)-3-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-(2,4,5-trifluorophenyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 56653341
• Molecular Formula: C26H34F3N5O4
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.26
• IUPAC Name: 2-[(3R)-3-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-(2,4,5-trifluorophenyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(C)C(N)C(=O)N1CCCC1C(=O)N[C@@H](CC(=O)N1C(C(N)=O)CC2CC21)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C26H34F3N5O4/c1-12(2)23(30)26(38)33-5-3-4-19(33)25(37)32-15(6-13-7-17(28)18(29)11-16(13)27)10-22(35)34-20-8-14(20)9-21(34)24(31)36/h7,11-12,14-15,19-21,23H,3-6,8-10,30H2,1-2H3,(H2,31,36)(H,32,37)/t14?,15-,19?,20?,21?,23?/m1/s1
• InChIKey: YEXJXBWXWGZLGY-QWTXDMDBSA-N
• XLogP: 0.97
• TPSA: 138.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-(2,4,5-trifluorophenyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of 2-[(3R)-3-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-(2,4,5-trifluorophenyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 56653341) is 2-[(3R)-3-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-(2,4,5-trifluorophenyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for 2-[(3R)-3-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-(2,4,5-trifluorophenyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for 2-[(3R)-3-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-(2,4,5-trifluorophenyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(C)C(N)C(=O)N1CCCC1C(=O)N[C@@H](CC(=O)N1C(C(N)=O)CC2CC21)Cc1cc(F)c(F)cc1F.

What is the InChIKey of 2-[(3R)-3-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-(2,4,5-trifluorophenyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is YEXJXBWXWGZLGY-QWTXDMDBSA-N. The full InChI is InChI=1S/C26H34F3N5O4/c1-12(2)23(30)26(38)33-5-3-4-19(33)25(37)32-15(6-13-7-17(28)18(29)11-16(13)27)10-22(35)34-20-8-14(20)9-21(34)24(31)36/h7,11-12,14-15,19-21,23H,3-6,8-10,30H2,1-2H3,(H2,31,36)(H,32,37)/t14?,15-,19?,20?,21?,23?/m1/s1.

What are the key properties of 2-[(3R)-3-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-(2,4,5-trifluorophenyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

2-[(3R)-3-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-(2,4,5-trifluorophenyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 537.58 g/mol, XLogP of 0.97, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-(2,4,5-trifluorophenyl)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 56653341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).