[(1R)-2-[(2S)-2-[5-[4-[4-[2-[1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C41H46N8O4 — CID 68605440

About [(1R)-2-[(2S)-2-[5-[4-[4-[2-[1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 68605440) has the molecular formula C41H46N8O4 and a molecular weight of 714.87 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1R)-2-[(2S)-2-[5-[4-[4-[2-[1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• PubChem CID: 68605440
• Molecular Formula: C41H46N8O4
• Molecular Weight: 714.87 g/mol
• Exact Mass: 714.36
• IUPAC Name: [(1R)-2-[(2S)-2-[5-[4-[4-[2-[1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• SMILES: CN(C)CCCC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)O)c5ccccc5)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C41H46N8O4/c1-47(2)22-8-13-36(50)48-23-6-11-34(48)38-42-25-32(44-38)29-18-14-27(15-19-29)28-16-20-30(21-17-28)33-26-43-39(45-33)35-12-7-24-49(35)40(51)37(46-41(52)53)31-9-4-3-5-10-31/h3-5,9-10,14-21,25-26,34-35,37,46H,6-8,11-13,22-24H2,1-2H3,(H,42,44)(H,43,45)(H,52,53)/t34?,35-,37+/m0/s1
• InChIKey: LORLBXZAZDJDSZ-VYOXFEDNSA-N
• XLogP: 6.81
• TPSA: 150.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.87
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 68605440) is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

What is the SMILES notation for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The canonical SMILES for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is CN(C)CCCC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)O)c5ccccc5)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The InChIKey is LORLBXZAZDJDSZ-VYOXFEDNSA-N. The full InChI is InChI=1S/C41H46N8O4/c1-47(2)22-8-13-36(50)48-23-6-11-34(48)38-42-25-32(44-38)29-18-14-27(15-19-29)28-16-20-30(21-17-28)33-26-43-39(45-33)35-12-7-24-49(35)40(51)37(46-41(52)53)31-9-4-3-5-10-31/h3-5,9-10,14-21,25-26,34-35,37,46H,6-8,11-13,22-24H2,1-2H3,(H,42,44)(H,43,45)(H,52,53)/t34?,35-,37+/m0/s1.

What are the key properties of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 714.87 g/mol, XLogP of 6.81, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 68605440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).