4-[2-[1-[(1R,5S)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(1H-imidazol-5-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile

C31H28N8O4S — CID 70225062

About 4-[2-[1-[(1R,5S)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(1H-imidazol-5-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile

4-[2-[1-[(1R,5S)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(1H-imidazol-5-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile (PubChem CID 70225062) has the molecular formula C31H28N8O4S and a molecular weight of 608.68 g/mol. Its IUPAC name is 4-[2-[1-[(1R,5S)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(1H-imidazol-5-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[1-[(1R,5S)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(1H-imidazol-5-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile
• PubChem CID: 70225062
• Molecular Formula: C31H28N8O4S
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.20
• IUPAC Name: 4-[2-[1-[(1R,5S)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(1H-imidazol-5-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile
• SMILES: N#Cc1ccc(C(=O)C=C2NC(Cc3cnc[nH]3)(Cc3cnc[nH]3)C(=O)N2C2[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]23)cc1
• InChI: InChI=1S/C31H28N8O4S/c32-13-20-6-8-21(9-7-20)27(40)10-28-37-31(11-22-14-33-18-35-22,12-23-15-34-19-36-23)30(41)39(28)29-25-16-38(17-26(25)29)44(42,43)24-4-2-1-3-5-24/h1-10,14-15,18-19,25-26,29,37H,11-12,16-17H2,(H,33,35)(H,34,36)/t25-,26+,29?
• InChIKey: QMDYVKKWMACZDD-VBKBOHMUSA-N
• XLogP: 2.00
• TPSA: 167.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(1R,5S)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(1H-imidazol-5-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile?

The IUPAC name of 4-[2-[1-[(1R,5S)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(1H-imidazol-5-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile (CID 70225062) is 4-[2-[1-[(1R,5S)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(1H-imidazol-5-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile.

What is the SMILES notation for 4-[2-[1-[(1R,5S)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(1H-imidazol-5-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile?

The canonical SMILES for 4-[2-[1-[(1R,5S)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(1H-imidazol-5-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile is N#Cc1ccc(C(=O)C=C2NC(Cc3cnc[nH]3)(Cc3cnc[nH]3)C(=O)N2C2[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]23)cc1.

What is the InChIKey of 4-[2-[1-[(1R,5S)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(1H-imidazol-5-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile?

The InChIKey is QMDYVKKWMACZDD-VBKBOHMUSA-N. The full InChI is InChI=1S/C31H28N8O4S/c32-13-20-6-8-21(9-7-20)27(40)10-28-37-31(11-22-14-33-18-35-22,12-23-15-34-19-36-23)30(41)39(28)29-25-16-38(17-26(25)29)44(42,43)24-4-2-1-3-5-24/h1-10,14-15,18-19,25-26,29,37H,11-12,16-17H2,(H,33,35)(H,34,36)/t25-,26+,29?.

What are the key properties of 4-[2-[1-[(1R,5S)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(1H-imidazol-5-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile?

4-[2-[1-[(1R,5S)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(1H-imidazol-5-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile has a molecular weight of 608.68 g/mol, XLogP of 2.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[(1R,5S)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(1H-imidazol-5-ylmethyl)-5-oxoimidazolidin-2-ylidene]acetyl]benzonitrile is sourced from PubChem (CID 70225062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).