[(2S)-2-[(1S,3S,5S)-3-[5-[4-[4-[2-[2-[1-(carboxyamino)-1-oxobutan-2-yl]-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]butanoyl]carbamic acid

C38H42N8O6 — CID 68604995

About [(2S)-2-[(1S,3S,5S)-3-[5-[4-[4-[2-[2-[1-(carboxyamino)-1-oxobutan-2-yl]-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]butanoyl]carbamic acid

[(2S)-2-[(1S,3S,5S)-3-[5-[4-[4-[2-[2-[1-(carboxyamino)-1-oxobutan-2-yl]-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]butanoyl]carbamic acid (PubChem CID 68604995) has the molecular formula C38H42N8O6 and a molecular weight of 706.80 g/mol. Its IUPAC name is [(2S)-2-[(1S,3S,5S)-3-[5-[4-[4-[2-[2-[1-(carboxyamino)-1-oxobutan-2-yl]-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]butanoyl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-2-[(1S,3S,5S)-3-[5-[4-[4-[2-[2-[1-(carboxyamino)-1-oxobutan-2-yl]-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]butanoyl]carbamic acid
• PubChem CID: 68604995
• Molecular Formula: C38H42N8O6
• Molecular Weight: 706.80 g/mol
• Exact Mass: 706.32
• IUPAC Name: [(2S)-2-[(1S,3S,5S)-3-[5-[4-[4-[2-[2-[1-(carboxyamino)-1-oxobutan-2-yl]-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]butanoyl]carbamic acid
• SMILES: CCC(C(=O)NC(=O)O)N1C(c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@H]7C[C@@H]7N6[C@@H](CC)C(=O)NC(=O)O)[nH]5)cc4)cc3)[nH]2)CC2CC21
• InChI: InChI=1S/C38H42N8O6/c1-3-27(35(47)43-37(49)50)45-29-13-23(29)15-31(45)33-39-17-25(41-33)21-9-5-19(6-10-21)20-7-11-22(12-8-20)26-18-40-34(42-26)32-16-24-14-30(24)46(32)28(4-2)36(48)44-38(51)52/h5-12,17-18,23-24,27-32H,3-4,13-16H2,1-2H3,(H,39,41)(H,40,42)(H,43,47)(H,44,48)(H,49,50)(H,51,52)/t23-,24?,27-,28?,29-,30?,31-,32?/m0/s1
• InChIKey: GLMUCETZOZOOJP-LVFXVIMBSA-N
• XLogP: 5.55
• TPSA: 196.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.80
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S,3S,5S)-3-[5-[4-[4-[2-[2-[1-(carboxyamino)-1-oxobutan-2-yl]-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]butanoyl]carbamic acid?

The IUPAC name of [(2S)-2-[(1S,3S,5S)-3-[5-[4-[4-[2-[2-[1-(carboxyamino)-1-oxobutan-2-yl]-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]butanoyl]carbamic acid (CID 68604995) is [(2S)-2-[(1S,3S,5S)-3-[5-[4-[4-[2-[2-[1-(carboxyamino)-1-oxobutan-2-yl]-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]butanoyl]carbamic acid.

What is the SMILES notation for [(2S)-2-[(1S,3S,5S)-3-[5-[4-[4-[2-[2-[1-(carboxyamino)-1-oxobutan-2-yl]-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]butanoyl]carbamic acid?

The canonical SMILES for [(2S)-2-[(1S,3S,5S)-3-[5-[4-[4-[2-[2-[1-(carboxyamino)-1-oxobutan-2-yl]-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]butanoyl]carbamic acid is CCC(C(=O)NC(=O)O)N1C(c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@H]7C[C@@H]7N6[C@@H](CC)C(=O)NC(=O)O)[nH]5)cc4)cc3)[nH]2)CC2CC21.

What is the InChIKey of [(2S)-2-[(1S,3S,5S)-3-[5-[4-[4-[2-[2-[1-(carboxyamino)-1-oxobutan-2-yl]-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]butanoyl]carbamic acid?

The InChIKey is GLMUCETZOZOOJP-LVFXVIMBSA-N. The full InChI is InChI=1S/C38H42N8O6/c1-3-27(35(47)43-37(49)50)45-29-13-23(29)15-31(45)33-39-17-25(41-33)21-9-5-19(6-10-21)20-7-11-22(12-8-20)26-18-40-34(42-26)32-16-24-14-30(24)46(32)28(4-2)36(48)44-38(51)52/h5-12,17-18,23-24,27-32H,3-4,13-16H2,1-2H3,(H,39,41)(H,40,42)(H,43,47)(H,44,48)(H,49,50)(H,51,52)/t23-,24?,27-,28?,29-,30?,31-,32?/m0/s1.

What are the key properties of [(2S)-2-[(1S,3S,5S)-3-[5-[4-[4-[2-[2-[1-(carboxyamino)-1-oxobutan-2-yl]-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]butanoyl]carbamic acid?

[(2S)-2-[(1S,3S,5S)-3-[5-[4-[4-[2-[2-[1-(carboxyamino)-1-oxobutan-2-yl]-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]butanoyl]carbamic acid has a molecular weight of 706.80 g/mol, XLogP of 5.55, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(1S,3S,5S)-3-[5-[4-[4-[2-[2-[1-(carboxyamino)-1-oxobutan-2-yl]-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]butanoyl]carbamic acid is sourced from PubChem (CID 68604995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).