(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-naphthalen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C31H32F3N5O4 — CID 176527920

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-naphthalen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-naphthalen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 176527920) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-naphthalen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-naphthalen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 176527920
• Molecular Formula: C31H32F3N5O4
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.24
• IUPAC Name: (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-naphthalen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=C=O)N(C(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)C(F)(F)F)C[C@@H]21
• InChI: InChI=1S/C31H32F3N5O4/c1-30(2)22-15-39(26(25(22)30)27(41)37-21(14-35)13-20-9-10-36-24(20)16-40)28(42)23(38-29(43)31(32,33)34)12-17-7-8-18-5-3-4-6-19(18)11-17/h3-8,11,20-23,25-26,36H,9-10,12-13,15H2,1-2H3,(H,37,41)(H,38,43)/t20-,21-,22-,23-,25-,26-/m0/s1
• InChIKey: AYKOVJHAIMJFTI-IXKNJLPQSA-N
• XLogP: 2.64
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-naphthalen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-naphthalen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 176527920) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-naphthalen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-naphthalen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-naphthalen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=C=O)N(C(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)C(F)(F)F)C[C@@H]21.

What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-naphthalen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is AYKOVJHAIMJFTI-IXKNJLPQSA-N. The full InChI is InChI=1S/C31H32F3N5O4/c1-30(2)22-15-39(26(25(22)30)27(41)37-21(14-35)13-20-9-10-36-24(20)16-40)28(42)23(38-29(43)31(32,33)34)12-17-7-8-18-5-3-4-6-19(18)11-17/h3-8,11,20-23,25-26,36H,9-10,12-13,15H2,1-2H3,(H,37,41)(H,38,43)/t20-,21-,22-,23-,25-,26-/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-naphthalen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-naphthalen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 595.62 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-naphthalen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 176527920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).