[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid;dihydrochloride

C27H33Cl2N5O4 — CID 67033525

About [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid;dihydrochloride

[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid;dihydrochloride (PubChem CID 67033525) has the molecular formula C27H33Cl2N5O4 and a molecular weight of 562.50 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid;dihydrochloride.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid;dihydrochloride
• PubChem CID: 67033525
• Molecular Formula: C27H33Cl2N5O4
• Molecular Weight: 562.50 g/mol
• Exact Mass: 561.19
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid;dihydrochloride
• SMILES: CC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)CN)cc3)cc2)[nH]1.Cl.Cl
• InChI: InChI=1S/C27H31N5O4.2ClH/c1-16(2)24(31-27(35)36)26(34)32-13-3-4-22(32)25-29-15-21(30-25)19-9-5-17(6-10-19)18-7-11-20(12-8-18)23(33)14-28;;/h5-12,15-16,22,24,31H,3-4,13-14,28H2,1-2H3,(H,29,30)(H,35,36);2*1H/t22-,24-;;/m0../s1
• InChIKey: WKTWMYITBZAOSA-SBKRINIZSA-N
• XLogP: 4.68
• TPSA: 141.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid;dihydrochloride?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid;dihydrochloride (CID 67033525) is [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid;dihydrochloride.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid;dihydrochloride?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid;dihydrochloride is CC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)CN)cc3)cc2)[nH]1.Cl.Cl.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid;dihydrochloride?

The InChIKey is WKTWMYITBZAOSA-SBKRINIZSA-N. The full InChI is InChI=1S/C27H31N5O4.2ClH/c1-16(2)24(31-27(35)36)26(34)32-13-3-4-22(32)25-29-15-21(30-25)19-9-5-17(6-10-19)18-7-11-20(12-8-18)23(33)14-28;;/h5-12,15-16,22,24,31H,3-4,13-14,28H2,1-2H3,(H,29,30)(H,35,36);2*1H/t22-,24-;;/m0../s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid;dihydrochloride?

[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid;dihydrochloride has a molecular weight of 562.50 g/mol, XLogP of 4.68, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid;dihydrochloride is sourced from PubChem (CID 67033525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).