[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid

C39H41N7O5 — CID 67462020

About [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 67462020) has the molecular formula C39H41N7O5 and a molecular weight of 687.80 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid
• PubChem CID: 67462020
• Molecular Formula: C39H41N7O5
• Molecular Weight: 687.80 g/mol
• Exact Mass: 687.32
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid
• SMILES: C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(O)c5ccccc5)[nH]4)cc3)cc2)[nH]1)N(C)C(=O)O
• InChI: InChI=1S/C39H41N7O5/c1-24(44(2)39(50)51)37(48)45-20-6-10-32(45)35-40-22-30(42-35)27-16-12-25(13-17-27)26-14-18-28(19-15-26)31-23-41-36(43-31)33-11-7-21-46(33)38(49)34(47)29-8-4-3-5-9-29/h3-5,8-9,12-19,22-24,32-34,47H,6-7,10-11,20-21H2,1-2H3,(H,40,42)(H,41,43)(H,50,51)/t24-,32-,33?,34?/m0/s1
• InChIKey: MAOXKNJKYHEQFU-INHZMHLZSA-N
• XLogP: 6.19
• TPSA: 158.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.80
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid (CID 67462020) is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid is C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(O)c5ccccc5)[nH]4)cc3)cc2)[nH]1)N(C)C(=O)O.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?

The InChIKey is MAOXKNJKYHEQFU-INHZMHLZSA-N. The full InChI is InChI=1S/C39H41N7O5/c1-24(44(2)39(50)51)37(48)45-20-6-10-32(45)35-40-22-30(42-35)27-16-12-25(13-17-27)26-14-18-28(19-15-26)31-23-41-36(43-31)33-11-7-21-46(33)38(49)34(47)29-8-4-3-5-9-29/h3-5,8-9,12-19,22-24,32-34,47H,6-7,10-11,20-21H2,1-2H3,(H,40,42)(H,41,43)(H,50,51)/t24-,32-,33?,34?/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 687.80 g/mol, XLogP of 6.19, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-(2-hydroxy-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67462020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).