but-2-ynyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate

C42H47N9O5 — CID 162650162

About but-2-ynyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate

but-2-ynyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate (PubChem CID 162650162) has the molecular formula C42H47N9O5 and a molecular weight of 757.90 g/mol. Its IUPAC name is but-2-ynyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: but-2-ynyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 162650162
• Molecular Formula: C42H47N9O5
• Molecular Weight: 757.90 g/mol
• Exact Mass: 757.37
• IUPAC Name: but-2-ynyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate
• SMILES: CC#CCOC(=O)N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(C4CCC(NC(=O)c5cnccn5)CC4)cc3)[nH]2)c2ccccc2)C1
• InChI: InChI=1S/C42H47N9O5/c1-2-3-24-56-42(55)47-33-19-23-50(27-33)41(54)49-37(31-8-5-4-6-9-31)40(53)51-22-7-10-36(51)38-45-26-34(48-38)30-13-11-28(12-14-30)29-15-17-32(18-16-29)46-39(52)35-25-43-20-21-44-35/h4-6,8-9,11-14,20-21,25-26,29,32-33,36-37H,7,10,15-19,22-24,27H2,1H3,(H,45,48)(H,46,52)(H,47,55)(H,49,54)/t29?,32?,33-,36+,37-/m1/s1
• InChIKey: XUNAINADBAMKPA-OYPJLXFISA-N
• XLogP: 5.26
• TPSA: 174.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.90
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of but-2-ynyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate (CID 162650162) is but-2-ynyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for but-2-ynyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for but-2-ynyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate is CC#CCOC(=O)N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(C4CCC(NC(=O)c5cnccn5)CC4)cc3)[nH]2)c2ccccc2)C1.

What is the InChIKey of but-2-ynyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate?

The InChIKey is XUNAINADBAMKPA-OYPJLXFISA-N. The full InChI is InChI=1S/C42H47N9O5/c1-2-3-24-56-42(55)47-33-19-23-50(27-33)41(54)49-37(31-8-5-4-6-9-31)40(53)51-22-7-10-36(51)38-45-26-34(48-38)30-13-11-28(12-14-30)29-15-17-32(18-16-29)46-39(52)35-25-43-20-21-44-35/h4-6,8-9,11-14,20-21,25-26,29,32-33,36-37H,7,10,15-19,22-24,27H2,1H3,(H,45,48)(H,46,52)(H,47,55)(H,49,54)/t29?,32?,33-,36+,37-/m1/s1.

What are the key properties of but-2-ynyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate?

but-2-ynyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 757.90 g/mol, XLogP of 5.26, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-ynyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 162650162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).