[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxoazetidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate

C35H38N8O5 — CID 91561652

About [(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxoazetidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate

[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxoazetidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate (PubChem CID 91561652) has the molecular formula C35H38N8O5 and a molecular weight of 650.74 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxoazetidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxoazetidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate
• PubChem CID: 91561652
• Molecular Formula: C35H38N8O5
• Molecular Weight: 650.74 g/mol
• Exact Mass: 650.30
• IUPAC Name: [(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxoazetidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate
• SMILES: CNC(=O)O[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H]5CC(=O)N5)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C35H38N8O5/c1-20(48-35(47)36-2)33(45)42-15-3-5-28(42)31-37-18-26(40-31)23-11-7-21(8-12-23)22-9-13-24(14-10-22)27-19-38-32(41-27)29-6-4-16-43(29)34(46)25-17-30(44)39-25/h7-14,18-20,25,28-29H,3-6,15-17H2,1-2H3,(H,36,47)(H,37,40)(H,38,41)(H,39,44)/t20-,25-,28-,29-/m0/s1
• InChIKey: NUKBZAHIFROHLP-DIHFCKDFSA-N
• XLogP: 4.09
• TPSA: 165.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.74
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxoazetidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate?

The IUPAC name of [(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxoazetidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate (CID 91561652) is [(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxoazetidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate.

What is the SMILES notation for [(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxoazetidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate?

The canonical SMILES for [(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxoazetidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate is CNC(=O)O[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H]5CC(=O)N5)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of [(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxoazetidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate?

The InChIKey is NUKBZAHIFROHLP-DIHFCKDFSA-N. The full InChI is InChI=1S/C35H38N8O5/c1-20(48-35(47)36-2)33(45)42-15-3-5-28(42)31-37-18-26(40-31)23-11-7-21(8-12-23)22-9-13-24(14-10-22)27-19-38-32(41-27)29-6-4-16-43(29)34(46)25-17-30(44)39-25/h7-14,18-20,25,28-29H,3-6,15-17H2,1-2H3,(H,36,47)(H,37,40)(H,38,41)(H,39,44)/t20-,25-,28-,29-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxoazetidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate?

[(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxoazetidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate has a molecular weight of 650.74 g/mol, XLogP of 4.09, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxoazetidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate is sourced from PubChem (CID 91561652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).