(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;dihydrochloride

C34H45Cl2N5O — CID 160621317

About (2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;dihydrochloride

(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;dihydrochloride (PubChem CID 160621317) has the molecular formula C34H45Cl2N5O and a molecular weight of 610.67 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;dihydrochloride
• PubChem CID: 160621317
• Molecular Formula: C34H45Cl2N5O
• Molecular Weight: 610.67 g/mol
• Exact Mass: 609.30
• IUPAC Name: (2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;dihydrochloride
• SMILES: CC(C)[C@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H](N)C(C)(C)C)C4)cc3)cc2)[nH]1.Cl.Cl
• InChI: InChI=1S/C34H43N5O.2ClH/c1-21(2)22(3)33(40)39-17-7-8-30(39)32-37-20-29(38-32)26-15-13-24(14-16-26)23-9-11-25(12-10-23)27-18-28(36-19-27)31(35)34(4,5)6;;/h9-16,19-22,30-31H,7-8,17-18,35H2,1-6H3,(H,37,38);2*1H/t22-,30-,31+;;/m0../s1
• InChIKey: VBTYUZHOAVSJAO-PDIBKCBESA-N
• XLogP: 8.10
• TPSA: 87.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.67
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;dihydrochloride?

The IUPAC name of (2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;dihydrochloride (CID 160621317) is (2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;dihydrochloride.

What is the SMILES notation for (2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;dihydrochloride?

The canonical SMILES for (2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;dihydrochloride is CC(C)[C@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H](N)C(C)(C)C)C4)cc3)cc2)[nH]1.Cl.Cl.

What is the InChIKey of (2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;dihydrochloride?

The InChIKey is VBTYUZHOAVSJAO-PDIBKCBESA-N. The full InChI is InChI=1S/C34H43N5O.2ClH/c1-21(2)22(3)33(40)39-17-7-8-30(39)32-37-20-29(38-32)26-15-13-24(14-16-26)23-9-11-25(12-10-23)27-18-28(36-19-27)31(35)34(4,5)6;;/h9-16,19-22,30-31H,7-8,17-18,35H2,1-6H3,(H,37,38);2*1H/t22-,30-,31+;;/m0../s1.

What are the key properties of (2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;dihydrochloride?

(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;dihydrochloride has a molecular weight of 610.67 g/mol, XLogP of 8.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;dihydrochloride is sourced from PubChem (CID 160621317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).