2-amino-N-[1-[[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide

C28H30F3N5O3 — CID 56654034

About 2-amino-N-[1-[[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide

2-amino-N-[1-[[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide (PubChem CID 56654034) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is 2-amino-N-[1-[[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide
• PubChem CID: 56654034
• Molecular Formula: C28H30F3N5O3
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.23
• IUPAC Name: 2-amino-N-[1-[[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide
• SMILES: CC(NC(=O)C(N)Cc1ccccc1)C(=O)N[C@@H](CC(=O)N1C(C#N)CC2CC21)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C28H30F3N5O3/c1-15(34-28(39)24(33)7-16-5-3-2-4-6-16)27(38)35-19(8-17-10-22(30)23(31)13-21(17)29)12-26(37)36-20(14-32)9-18-11-25(18)36/h2-6,10,13,15,18-20,24-25H,7-9,11-12,33H2,1H3,(H,34,39)(H,35,38)/t15?,18?,19-,20?,24?,25?/m1/s1
• InChIKey: DKNAUZGTSMEJNE-XYGTXMDGSA-N
• XLogP: 2.11
• TPSA: 128.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	2.11
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-amino-N-[1-[[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide?

The IUPAC name of 2-amino-N-[1-[[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide (CID 56654034) is 2-amino-N-[1-[[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for 2-amino-N-[1-[[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide?

The canonical SMILES for 2-amino-N-[1-[[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide is CC(NC(=O)C(N)Cc1ccccc1)C(=O)N[C@@H](CC(=O)N1C(C#N)CC2CC21)Cc1cc(F)c(F)cc1F.

What is the InChIKey of 2-amino-N-[1-[[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide?

The InChIKey is DKNAUZGTSMEJNE-XYGTXMDGSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c1-15(34-28(39)24(33)7-16-5-3-2-4-6-16)27(38)35-19(8-17-10-22(30)23(31)13-21(17)29)12-26(37)36-20(14-32)9-18-11-25(18)36/h2-6,10,13,15,18-20,24-25H,7-9,11-12,33H2,1H3,(H,34,39)(H,35,38)/t15?,18?,19-,20?,24?,25?/m1/s1.

What are the key properties of 2-amino-N-[1-[[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide?

2-amino-N-[1-[[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide has a molecular weight of 541.57 g/mol, XLogP of 2.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 56654034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).