[1-[2-[5-[7-[2-[2-[2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid

C37H40N8O6S — CID 154562928

About [1-[2-[5-[7-[2-[2-[2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid

[1-[2-[5-[7-[2-[2-[2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 154562928) has the molecular formula C37H40N8O6S and a molecular weight of 724.84 g/mol. Its IUPAC name is [1-[2-[5-[7-[2-[2-[2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[2-[5-[7-[2-[2-[2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 154562928
• Molecular Formula: C37H40N8O6S
• Molecular Weight: 724.84 g/mol
• Exact Mass: 724.28
• IUPAC Name: [1-[2-[5-[7-[2-[2-[2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
• SMILES: COC(=O)NC(C)C(=O)N1C2CCC(C2)C1c1ncc(-c2ccc3c(c2)sc2cc(-c4cnc(C5CCCN5C(=O)C(C)NC(=O)O)[nH]4)ccc23)[nH]1
• InChI: InChI=1S/C37H40N8O6S/c1-18(40-36(48)49)34(46)44-12-4-5-28(44)32-38-16-26(42-32)20-7-10-24-25-11-8-21(15-30(25)52-29(24)14-20)27-17-39-33(43-27)31-22-6-9-23(13-22)45(31)35(47)19(2)41-37(50)51-3/h7-8,10-11,14-19,22-23,28,31,40H,4-6,9,12-13H2,1-3H3,(H,38,42)(H,39,43)(H,41,50)(H,48,49)
• InChIKey: BLNOWXRLLBLLCW-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.84
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[2-[5-[7-[2-[2-[2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [1-[2-[5-[7-[2-[2-[2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid (CID 154562928) is [1-[2-[5-[7-[2-[2-[2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [1-[2-[5-[7-[2-[2-[2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [1-[2-[5-[7-[2-[2-[2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid is COC(=O)NC(C)C(=O)N1C2CCC(C2)C1c1ncc(-c2ccc3c(c2)sc2cc(-c4cnc(C5CCCN5C(=O)C(C)NC(=O)O)[nH]4)ccc23)[nH]1.

What is the InChIKey of [1-[2-[5-[7-[2-[2-[2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is BLNOWXRLLBLLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N8O6S/c1-18(40-36(48)49)34(46)44-12-4-5-28(44)32-38-16-26(42-32)20-7-10-24-25-11-8-21(15-30(25)52-29(24)14-20)27-17-39-33(43-27)31-22-6-9-23(13-22)45(31)35(47)19(2)41-37(50)51-3/h7-8,10-11,14-19,22-23,28,31,40H,4-6,9,12-13H2,1-3H3,(H,38,42)(H,39,43)(H,41,50)(H,48,49).

What are the key properties of [1-[2-[5-[7-[2-[2-[2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

[1-[2-[5-[7-[2-[2-[2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 724.84 g/mol, XLogP of 5.95, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[5-[7-[2-[2-[2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 154562928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).