tert-butyl N-[(2R)-3-methyl-1-[(2S)-2-[5-[2-[4-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C40H57N7O7 — CID 70649489

About tert-butyl N-[(2R)-3-methyl-1-[(2S)-2-[5-[2-[4-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-3-methyl-1-[(2S)-2-[5-[2-[4-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 70649489) has the molecular formula C40H57N7O7 and a molecular weight of 747.94 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-methyl-1-[(2S)-2-[5-[2-[4-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-3-methyl-1-[(2S)-2-[5-[2-[4-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 70649489
• Molecular Formula: C40H57N7O7
• Molecular Weight: 747.94 g/mol
• Exact Mass: 747.43
• IUPAC Name: tert-butyl N-[(2R)-3-methyl-1-[(2S)-2-[5-[2-[4-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2cnc([C@@H]3CCCN3C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)[nH]2)cc1
• InChI: InChI=1S/C40H57N7O7/c1-24(2)31(44-37(51)53-39(5,6)7)35(49)46-21-11-13-29(46)33-41-23-28(42-33)20-17-26-15-18-27(19-16-26)43-34(48)30-14-12-22-47(30)36(50)32(25(3)4)45-38(52)54-40(8,9)10/h15-16,18-19,23-25,29-32H,11-14,21-22H2,1-10H3,(H,41,42)(H,43,48)(H,44,51)(H,45,52)/t29-,30-,31+,32+/m0/s1
• InChIKey: VNQOTHXWMQWWBI-GASGPIRDSA-N
• XLogP: 5.50
• TPSA: 175.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.94
LogP ≤ 5	5.50
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 tert-butyl N-[(2R)-3-methyl-1-[(2S)-2-[5-[2-[4-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-3-methyl-1-[(2S)-2-[5-[2-[4-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 70649489) is tert-butyl N-[(2R)-3-methyl-1-[(2S)-2-[5-[2-[4-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-3-methyl-1-[(2S)-2-[5-[2-[4-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-3-methyl-1-[(2S)-2-[5-[2-[4-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2cnc([C@@H]3CCCN3C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)[nH]2)cc1.

What is the InChIKey of tert-butyl N-[(2R)-3-methyl-1-[(2S)-2-[5-[2-[4-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is VNQOTHXWMQWWBI-GASGPIRDSA-N. The full InChI is InChI=1S/C40H57N7O7/c1-24(2)31(44-37(51)53-39(5,6)7)35(49)46-21-11-13-29(46)33-41-23-28(42-33)20-17-26-15-18-27(19-16-26)43-34(48)30-14-12-22-47(30)36(50)32(25(3)4)45-38(52)54-40(8,9)10/h15-16,18-19,23-25,29-32H,11-14,21-22H2,1-10H3,(H,41,42)(H,43,48)(H,44,51)(H,45,52)/t29-,30-,31+,32+/m0/s1.

What are the key properties of tert-butyl N-[(2R)-3-methyl-1-[(2S)-2-[5-[2-[4-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2R)-3-methyl-1-[(2S)-2-[5-[2-[4-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 747.94 g/mol, XLogP of 5.50, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-3-methyl-1-[(2S)-2-[5-[2-[4-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70649489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).