[(1S)-2-[(1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid

C46H52N8O8 — CID 67048253

About [(1S)-2-[(1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid

[(1S)-2-[(1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (PubChem CID 67048253) has the molecular formula C46H52N8O8 and a molecular weight of 844.97 g/mol. Its IUPAC name is [(1S)-2-[(1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-2-[(1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
• PubChem CID: 67048253
• Molecular Formula: C46H52N8O8
• Molecular Weight: 844.97 g/mol
• Exact Mass: 844.39
• IUPAC Name: [(1S)-2-[(1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
• SMILES: O=C(O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc(C=Cc3ccc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)O)C5CCOCC5)[nH]4)cc3)cc2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C46H52N8O8/c55-43(39(51-45(57)58)29-11-15-61-16-12-29)53-35-19-31(35)21-37(53)41-47-23-33(49-41)27-7-3-25(4-8-27)1-2-26-5-9-28(10-6-26)34-24-48-42(50-34)38-22-32-20-36(32)54(38)44(56)40(52-46(59)60)30-13-17-62-18-14-30/h1-10,23-24,29-32,35-40,51-52H,11-22H2,(H,47,49)(H,48,50)(H,57,58)(H,59,60)/t31-,32-,35-,36-,37+,38+,39+,40+/m1/s1
• InChIKey: ZRAUQZISJGGVKC-QCHLLITLSA-N
• XLogP: 6.09
• TPSA: 215.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.97
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?

The IUPAC name of [(1S)-2-[(1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (CID 67048253) is [(1S)-2-[(1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.

What is the SMILES notation for [(1S)-2-[(1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?

The canonical SMILES for [(1S)-2-[(1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is O=C(O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc(C=Cc3ccc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)O)C5CCOCC5)[nH]4)cc3)cc2)[nH]1)C1CCOCC1.

What is the InChIKey of [(1S)-2-[(1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?

The InChIKey is ZRAUQZISJGGVKC-QCHLLITLSA-N. The full InChI is InChI=1S/C46H52N8O8/c55-43(39(51-45(57)58)29-11-15-61-16-12-29)53-35-19-31(35)21-37(53)41-47-23-33(49-41)27-7-3-25(4-8-27)1-2-26-5-9-28(10-6-26)34-24-48-42(50-34)38-22-32-20-36(32)54(38)44(56)40(52-46(59)60)30-13-17-62-18-14-30/h1-10,23-24,29-32,35-40,51-52H,11-22H2,(H,47,49)(H,48,50)(H,57,58)(H,59,60)/t31-,32-,35-,36-,37+,38+,39+,40+/m1/s1.

What are the key properties of [(1S)-2-[(1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?

[(1S)-2-[(1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid has a molecular weight of 844.97 g/mol, XLogP of 6.09, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[(1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 67048253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).