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

C30H32F3N5O3 — CID 56655398

IUPAC1-(2-amino-3-phenylpropanoyl)-N-[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide
SMILESN#CC1CC2CC2N1C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C30H32F3N5O3/c31-22-15-24(33)23(32)12-18(22)10-20(14-28(39)38-21(16-34)11-19-13-27(19)38)36-29(40)26-7-4-8-37(26)30(41)25(35)9-17-5-2-1-3-6-17/h1-3,5-6,12,15,19-21,25-27H,4,7-11,13-14,35H2,(H,36,40)/t19?,20-,21?,25?,26?,27?/m1/s1
InChIKeyVCWFZTUWEXDTEG-CMBGGONGSA-N
MW567.61 g/mol
LogP2.60
Rot. Bonds9

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

1-(2-amino-3-phenylpropanoyl)-N-[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 56655398) has the molecular formula C30H32F3N5O3 and a molecular weight of 567.61 g/mol. Its IUPAC name is 1-(2-amino-3-phenylpropanoyl)-N-[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-3-phenylpropanoyl)-N-[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide
PubChem CID56655398
Molecular FormulaC30H32F3N5O3
Molecular Weight567.61 g/mol
Exact Mass567.25
IUPAC Name1-(2-amino-3-phenylpropanoyl)-N-[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide
SMILESN#CC1CC2CC2N1C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C30H32F3N5O3/c31-22-15-24(33)23(32)12-18(22)10-20(14-28(39)38-21(16-34)11-19-13-27(19)38)36-29(40)26-7-4-8-37(26)30(41)25(35)9-17-5-2-1-3-6-17/h1-3,5-6,12,15,19-21,25-27H,4,7-11,13-14,35H2,(H,36,40)/t19?,20-,21?,25?,26?,27?/m1/s1
InChIKeyVCWFZTUWEXDTEG-CMBGGONGSA-N
XLogP2.60
TPSA119.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.61
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-phenylpropanoyl)-N-[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-3-phenylpropanoyl)-N-[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide (CID 56655398) is 1-(2-amino-3-phenylpropanoyl)-N-[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-3-phenylpropanoyl)-N-[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-3-phenylpropanoyl)-N-[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide is N#CC1CC2CC2N1C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1.
What is the InChIKey of 1-(2-amino-3-phenylpropanoyl)-N-[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is VCWFZTUWEXDTEG-CMBGGONGSA-N. The full InChI is InChI=1S/C30H32F3N5O3/c31-22-15-24(33)23(32)12-18(22)10-20(14-28(39)38-21(16-34)11-19-13-27(19)38)36-29(40)26-7-4-8-37(26)30(41)25(35)9-17-5-2-1-3-6-17/h1-3,5-6,12,15,19-21,25-27H,4,7-11,13-14,35H2,(H,36,40)/t19?,20-,21?,25?,26?,27?/m1/s1.
What are the key properties of 1-(2-amino-3-phenylpropanoyl)-N-[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide?
1-(2-amino-3-phenylpropanoyl)-N-[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 567.61 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-phenylpropanoyl)-N-[(2R)-4-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56655398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).