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

C35H36N8O6 — CID 90122218

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

[1-[(1S,3S,5S)-3-[5-[4-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamic acid (PubChem CID 90122218) has the molecular formula C35H36N8O6 and a molecular weight of 664.72 g/mol. Its IUPAC name is [1-[(1S,3S,5S)-3-[5-[4-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(1S,3S,5S)-3-[5-[4-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamic acid
• PubChem CID: 90122218
• Molecular Formula: C35H36N8O6
• Molecular Weight: 664.72 g/mol
• Exact Mass: 664.28
• IUPAC Name: [1-[(1S,3S,5S)-3-[5-[4-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamic acid
• SMILES: COC(=O)NCC(=O)N1[C@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@H]7C[C@@H]7N6C(C=O)NC(=O)O)[nH]5)cc4)cc3)[nH]2)C[C@@H]2C[C@@H]21
• InChI: InChI=1S/C35H36N8O6/c1-49-35(48)38-16-31(45)43-27-11-23(27)13-29(43)33-37-15-25(40-33)21-8-4-19(5-9-21)18-2-6-20(7-3-18)24-14-36-32(39-24)28-12-22-10-26(22)42(28)30(17-44)41-34(46)47/h2-9,14-15,17,22-23,26-30,41H,10-13,16H2,1H3,(H,36,39)(H,37,40)(H,38,48)(H,46,47)/t22-,23-,26-,27-,28-,29-,30?/m0/s1
• InChIKey: YASJTPZNLHSIFC-YXADHIAJSA-N
• XLogP: 4.08
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.72
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-[(1S,3S,5S)-3-[5-[4-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamic acid (CID 90122218) is [1-[(1S,3S,5S)-3-[5-[4-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamic acid.

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

The canonical SMILES for [1-[(1S,3S,5S)-3-[5-[4-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamic acid is COC(=O)NCC(=O)N1[C@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@H]7C[C@@H]7N6C(C=O)NC(=O)O)[nH]5)cc4)cc3)[nH]2)C[C@@H]2C[C@@H]21.

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

The InChIKey is YASJTPZNLHSIFC-YXADHIAJSA-N. The full InChI is InChI=1S/C35H36N8O6/c1-49-35(48)38-16-31(45)43-27-11-23(27)13-29(43)33-37-15-25(40-33)21-8-4-19(5-9-21)18-2-6-20(7-3-18)24-14-36-32(39-24)28-12-22-10-26(22)42(28)30(17-44)41-34(46)47/h2-9,14-15,17,22-23,26-30,41H,10-13,16H2,1H3,(H,36,39)(H,37,40)(H,38,48)(H,46,47)/t22-,23-,26-,27-,28-,29-,30?/m0/s1.

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

[1-[(1S,3S,5S)-3-[5-[4-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamic acid has a molecular weight of 664.72 g/mol, XLogP of 4.08, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1S,3S,5S)-3-[5-[4-[4-[2-[(1S,3S,5S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 90122218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).