(5R)-2-amino-3-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]imidazol-4-one

C30H35ClN6O4S — CID 142558740

About (5R)-2-amino-3-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]imidazol-4-one

(5R)-2-amino-3-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]imidazol-4-one (PubChem CID 142558740) has the molecular formula C30H35ClN6O4S and a molecular weight of 611.17 g/mol. Its IUPAC name is (5R)-2-amino-3-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]imidazol-4-one.

Molecular Properties

• Compound Name: (5R)-2-amino-3-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]imidazol-4-one
• PubChem CID: 142558740
• Molecular Formula: C30H35ClN6O4S
• Molecular Weight: 611.17 g/mol
• Exact Mass: 610.21
• IUPAC Name: (5R)-2-amino-3-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]imidazol-4-one
• SMILES: CC(C)(C)C[C@]1(c2ccc(C#CC(C)(C)S(C)(=O)=O)cc2)N=C(N)N([C@H](CO)c2ccc(Cl)c(-n3cncn3)c2)C1=O
• InChI: InChI=1S/C30H35ClN6O4S/c1-28(2,3)17-30(22-10-7-20(8-11-22)13-14-29(4,5)42(6,40)41)26(39)37(27(32)35-30)25(16-38)21-9-12-23(31)24(15-21)36-19-33-18-34-36/h7-12,15,18-19,25,38H,16-17H2,1-6H3,(H2,32,35)/t25-,30-/m1/s1
• InChIKey: HUSMOWBCTXONCH-FYBSXPHGSA-N
• XLogP: 3.62
• TPSA: 143.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.17
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-3-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]imidazol-4-one?

The IUPAC name of (5R)-2-amino-3-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]imidazol-4-one (CID 142558740) is (5R)-2-amino-3-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]imidazol-4-one.

What is the SMILES notation for (5R)-2-amino-3-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]imidazol-4-one?

The canonical SMILES for (5R)-2-amino-3-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]imidazol-4-one is CC(C)(C)C[C@]1(c2ccc(C#CC(C)(C)S(C)(=O)=O)cc2)N=C(N)N([C@H](CO)c2ccc(Cl)c(-n3cncn3)c2)C1=O.

What is the InChIKey of (5R)-2-amino-3-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]imidazol-4-one?

The InChIKey is HUSMOWBCTXONCH-FYBSXPHGSA-N. The full InChI is InChI=1S/C30H35ClN6O4S/c1-28(2,3)17-30(22-10-7-20(8-11-22)13-14-29(4,5)42(6,40)41)26(39)37(27(32)35-30)25(16-38)21-9-12-23(31)24(15-21)36-19-33-18-34-36/h7-12,15,18-19,25,38H,16-17H2,1-6H3,(H2,32,35)/t25-,30-/m1/s1.

What are the key properties of (5R)-2-amino-3-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]imidazol-4-one?

(5R)-2-amino-3-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]imidazol-4-one has a molecular weight of 611.17 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-amino-3-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]imidazol-4-one is sourced from PubChem (CID 142558740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).