N-[(1S)-5-cyano-2,3-dihydro-1H-pyrrolizin-1-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C27H31N5O4 — CID 175991610

About N-[(1S)-5-cyano-2,3-dihydro-1H-pyrrolizin-1-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

N-[(1S)-5-cyano-2,3-dihydro-1H-pyrrolizin-1-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 175991610) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[(1S)-5-cyano-2,3-dihydro-1H-pyrrolizin-1-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-5-cyano-2,3-dihydro-1H-pyrrolizin-1-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 175991610
• Molecular Formula: C27H31N5O4
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.24
• IUPAC Name: N-[(1S)-5-cyano-2,3-dihydro-1H-pyrrolizin-1-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC12CC(C(=O)N[C@H]3CCn4c(C#N)ccc43)N(C(=O)CNC(=O)CCCOc3ccccc3)C1C2
• InChI: InChI=1S/C27H31N5O4/c1-27-14-22(26(35)30-20-11-12-31-18(16-28)9-10-21(20)31)32(23(27)15-27)25(34)17-29-24(33)8-5-13-36-19-6-3-2-4-7-19/h2-4,6-7,9-10,20,22-23H,5,8,11-15,17H2,1H3,(H,29,33)(H,30,35)/t20-,22?,23?,27?/m0/s1
• InChIKey: PGIWNEUUNWSQQT-HJMRPGGZSA-N
• XLogP: 2.28
• TPSA: 116.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-cyano-2,3-dihydro-1H-pyrrolizin-1-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of N-[(1S)-5-cyano-2,3-dihydro-1H-pyrrolizin-1-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 175991610) is N-[(1S)-5-cyano-2,3-dihydro-1H-pyrrolizin-1-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for N-[(1S)-5-cyano-2,3-dihydro-1H-pyrrolizin-1-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for N-[(1S)-5-cyano-2,3-dihydro-1H-pyrrolizin-1-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC12CC(C(=O)N[C@H]3CCn4c(C#N)ccc43)N(C(=O)CNC(=O)CCCOc3ccccc3)C1C2.

What is the InChIKey of N-[(1S)-5-cyano-2,3-dihydro-1H-pyrrolizin-1-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is PGIWNEUUNWSQQT-HJMRPGGZSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-27-14-22(26(35)30-20-11-12-31-18(16-28)9-10-21(20)31)32(23(27)15-27)25(34)17-29-24(33)8-5-13-36-19-6-3-2-4-7-19/h2-4,6-7,9-10,20,22-23H,5,8,11-15,17H2,1H3,(H,29,33)(H,30,35)/t20-,22?,23?,27?/m0/s1.

What are the key properties of N-[(1S)-5-cyano-2,3-dihydro-1H-pyrrolizin-1-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

N-[(1S)-5-cyano-2,3-dihydro-1H-pyrrolizin-1-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-5-cyano-2,3-dihydro-1H-pyrrolizin-1-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 175991610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).