methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate

C41H48N8O5 — CID 58490839

About methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate (PubChem CID 58490839) has the molecular formula C41H48N8O5 and a molecular weight of 732.89 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate
• PubChem CID: 58490839
• Molecular Formula: C41H48N8O5
• Molecular Weight: 732.89 g/mol
• Exact Mass: 732.37
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](Cn1cccn1)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](C)[C@@H](C)OC)[nH]4)cc3)cc2)C1
• InChI: InChI=1S/C41H48N8O5/c1-26(27(2)53-3)39(50)49-21-6-9-37(49)38-43-24-34(45-38)31-16-14-29(15-17-31)28-10-12-30(13-11-28)32-22-33(42-23-32)36-8-5-20-48(36)40(51)35(46-41(52)54-4)25-47-19-7-18-44-47/h7,10-19,23-24,26-27,35-37H,5-6,8-9,20-22,25H2,1-4H3,(H,43,45)(H,46,52)/t26-,27+,35-,36-,37-/m0/s1
• InChIKey: UESJBGMOVNHPPE-GKOIOUJUSA-N
• XLogP: 5.88
• TPSA: 147.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.89
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate (CID 58490839) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate is COC(=O)N[C@@H](Cn1cccn1)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](C)[C@@H](C)OC)[nH]4)cc3)cc2)C1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate?

The InChIKey is UESJBGMOVNHPPE-GKOIOUJUSA-N. The full InChI is InChI=1S/C41H48N8O5/c1-26(27(2)53-3)39(50)49-21-6-9-37(49)38-43-24-34(45-38)31-16-14-29(15-17-31)28-10-12-30(13-11-28)32-22-33(42-23-32)36-8-5-20-48(36)40(51)35(46-41(52)54-4)25-47-19-7-18-44-47/h7,10-19,23-24,26-27,35-37H,5-6,8-9,20-22,25H2,1-4H3,(H,43,45)(H,46,52)/t26-,27+,35-,36-,37-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate has a molecular weight of 732.89 g/mol, XLogP of 5.88, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate is sourced from PubChem (CID 58490839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).