[(1S)-2-[(1R,3S,5R)-3-[5-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-carbamoyloxy-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] carbamate

C46H52N8O8 — CID 140563607

About [(1S)-2-[(1R,3S,5R)-3-[5-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-carbamoyloxy-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] carbamate

[(1S)-2-[(1R,3S,5R)-3-[5-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-carbamoyloxy-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] carbamate (PubChem CID 140563607) 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-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-carbamoyloxy-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] carbamate.

Molecular Properties

• Compound Name: [(1S)-2-[(1R,3S,5R)-3-[5-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-carbamoyloxy-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] carbamate
• PubChem CID: 140563607
• Molecular Formula: C46H52N8O8
• Molecular Weight: 844.97 g/mol
• Exact Mass: 844.39
• IUPAC Name: [(1S)-2-[(1R,3S,5R)-3-[5-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-carbamoyloxy-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] carbamate
• SMILES: NC(=O)O[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc(/C=C/c3ccc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](OC(N)=O)C5CCOCC5)[nH]4)cc3)cc2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C46H52N8O8/c47-45(57)61-39(29-11-15-59-16-12-29)43(55)53-35-19-31(35)21-37(53)41-49-23-33(51-41)27-7-3-25(4-8-27)1-2-26-5-9-28(10-6-26)34-24-50-42(52-34)38-22-32-20-36(32)54(38)44(56)40(62-46(48)58)30-13-17-60-18-14-30/h1-10,23-24,29-32,35-40H,11-22H2,(H2,47,57)(H2,48,58)(H,49,51)(H,50,52)/b2-1+/t31-,32-,35-,36-,37+,38+,39+,40+/m1/s1
• InChIKey: QKCPGWMKYCWHCV-BBISOGTNSA-N
• XLogP: 5.74
• TPSA: 221.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.97
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-carbamoyloxy-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] carbamate?

The IUPAC name of [(1S)-2-[(1R,3S,5R)-3-[5-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-carbamoyloxy-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] carbamate (CID 140563607) is [(1S)-2-[(1R,3S,5R)-3-[5-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-carbamoyloxy-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] carbamate.

What is the SMILES notation for [(1S)-2-[(1R,3S,5R)-3-[5-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-carbamoyloxy-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] carbamate?

The canonical SMILES for [(1S)-2-[(1R,3S,5R)-3-[5-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-carbamoyloxy-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] carbamate is NC(=O)O[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc(/C=C/c3ccc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](OC(N)=O)C5CCOCC5)[nH]4)cc3)cc2)[nH]1)C1CCOCC1.

What is the InChIKey of [(1S)-2-[(1R,3S,5R)-3-[5-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-carbamoyloxy-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] carbamate?

The InChIKey is QKCPGWMKYCWHCV-BBISOGTNSA-N. The full InChI is InChI=1S/C46H52N8O8/c47-45(57)61-39(29-11-15-59-16-12-29)43(55)53-35-19-31(35)21-37(53)41-49-23-33(51-41)27-7-3-25(4-8-27)1-2-26-5-9-28(10-6-26)34-24-50-42(52-34)38-22-32-20-36(32)54(38)44(56)40(62-46(48)58)30-13-17-60-18-14-30/h1-10,23-24,29-32,35-40H,11-22H2,(H2,47,57)(H2,48,58)(H,49,51)(H,50,52)/b2-1+/t31-,32-,35-,36-,37+,38+,39+,40+/m1/s1.

What are the key properties of [(1S)-2-[(1R,3S,5R)-3-[5-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-carbamoyloxy-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] carbamate?

[(1S)-2-[(1R,3S,5R)-3-[5-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-carbamoyloxy-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] carbamate has a molecular weight of 844.97 g/mol, XLogP of 5.74, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[(1R,3S,5R)-3-[5-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-carbamoyloxy-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] carbamate is sourced from PubChem (CID 140563607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).