[(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid

C41H44N8O7 — CID 68605497

About [(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid

[(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 68605497) has the molecular formula C41H44N8O7 and a molecular weight of 760.85 g/mol. Its IUPAC name is [(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 68605497
• Molecular Formula: C41H44N8O7
• Molecular Weight: 760.85 g/mol
• Exact Mass: 760.33
• IUPAC Name: [(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5ccc(O)cc5)NC(=O)O)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C41H44N8O7/c1-24(44-41(55)56-2)38(51)48-19-3-5-34(48)36-42-22-32(45-36)28-13-9-26(10-14-28)27-11-15-29(16-12-27)33-23-43-37(46-33)35-6-4-20-49(35)39(52)31(47-40(53)54)21-25-7-17-30(50)18-8-25/h7-18,22-24,31,34-35,47,50H,3-6,19-21H2,1-2H3,(H,42,45)(H,43,46)(H,44,55)(H,53,54)/t24-,31-,34-,35-/m0/s1
• InChIKey: ZKNSKXUUOJILAD-VZHAZQRRSA-N
• XLogP: 5.79
• TPSA: 205.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.85
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid (CID 68605497) is [(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid is COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5ccc(O)cc5)NC(=O)O)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of [(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is ZKNSKXUUOJILAD-VZHAZQRRSA-N. The full InChI is InChI=1S/C41H44N8O7/c1-24(44-41(55)56-2)38(51)48-19-3-5-34(48)36-42-22-32(45-36)28-13-9-26(10-14-28)27-11-15-29(16-12-27)33-23-43-37(46-33)35-6-4-20-49(35)39(52)31(47-40(53)54)21-25-7-17-30(50)18-8-25/h7-18,22-24,31,34-35,47,50H,3-6,19-21H2,1-2H3,(H,42,45)(H,43,46)(H,44,55)(H,53,54)/t24-,31-,34-,35-/m0/s1.

What are the key properties of [(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

[(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 760.85 g/mol, XLogP of 5.79, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 68605497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).