4,4-dimethylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate

C46H55N9O6 — CID 162653784

About 4,4-dimethylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate

4,4-dimethylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate (PubChem CID 162653784) has the molecular formula C46H55N9O6 and a molecular weight of 830.00 g/mol. Its IUPAC name is 4,4-dimethylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: 4,4-dimethylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 162653784
• Molecular Formula: C46H55N9O6
• Molecular Weight: 830.00 g/mol
• Exact Mass: 829.43
• IUPAC Name: 4,4-dimethylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)C#CCOC(=O)N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(C4CCC(NC(=O)c5cnc(CO)cn5)CC4)cc3)[nH]2)c2ccccc2)C1
• InChI: InChI=1S/C46H55N9O6/c1-46(2,3)21-8-24-61-45(60)51-35-20-23-54(28-35)44(59)53-40(33-9-5-4-6-10-33)43(58)55-22-7-11-39(55)41-49-26-37(52-41)32-14-12-30(13-15-32)31-16-18-34(19-17-31)50-42(57)38-27-47-36(29-56)25-48-38/h4-6,9-10,12-15,25-27,31,34-35,39-40,56H,7,11,16-20,22-24,28-29H2,1-3H3,(H,49,52)(H,50,57)(H,51,60)(H,53,59)/t31?,34?,35-,39+,40-/m1/s1
• InChIKey: PPZFNMYHDWJYEL-GUSCQYBBSA-N
• XLogP: 5.78
• TPSA: 194.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.00
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	5
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 4,4-dimethylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of 4,4-dimethylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate (CID 162653784) is 4,4-dimethylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for 4,4-dimethylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for 4,4-dimethylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate is CC(C)(C)C#CCOC(=O)N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(C4CCC(NC(=O)c5cnc(CO)cn5)CC4)cc3)[nH]2)c2ccccc2)C1.

What is the InChIKey of 4,4-dimethylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate?

The InChIKey is PPZFNMYHDWJYEL-GUSCQYBBSA-N. The full InChI is InChI=1S/C46H55N9O6/c1-46(2,3)21-8-24-61-45(60)51-35-20-23-54(28-35)44(59)53-40(33-9-5-4-6-10-33)43(58)55-22-7-11-39(55)41-49-26-37(52-41)32-14-12-30(13-15-32)31-16-18-34(19-17-31)50-42(57)38-27-47-36(29-56)25-48-38/h4-6,9-10,12-15,25-27,31,34-35,39-40,56H,7,11,16-20,22-24,28-29H2,1-3H3,(H,49,52)(H,50,57)(H,51,60)(H,53,59)/t31?,34?,35-,39+,40-/m1/s1.

What are the key properties of 4,4-dimethylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate?

4,4-dimethylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 830.00 g/mol, XLogP of 5.78, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-dimethylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 162653784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).