[1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(azetidine-1-carbonyloxy)-2-cyclopropylpropanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-cyclopropyl-1-oxopropan-2-yl] azetidine-1-carboxylate

C48H62N8O6 — CID 126560617

About [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(azetidine-1-carbonyloxy)-2-cyclopropylpropanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-cyclopropyl-1-oxopropan-2-yl] azetidine-1-carboxylate

[1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(azetidine-1-carbonyloxy)-2-cyclopropylpropanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-cyclopropyl-1-oxopropan-2-yl] azetidine-1-carboxylate (PubChem CID 126560617) has the molecular formula C48H62N8O6 and a molecular weight of 847.07 g/mol. Its IUPAC name is [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(azetidine-1-carbonyloxy)-2-cyclopropylpropanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-cyclopropyl-1-oxopropan-2-yl] azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(azetidine-1-carbonyloxy)-2-cyclopropylpropanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-cyclopropyl-1-oxopropan-2-yl] azetidine-1-carboxylate
• PubChem CID: 126560617
• Molecular Formula: C48H62N8O6
• Molecular Weight: 847.07 g/mol
• Exact Mass: 846.48
• IUPAC Name: [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(azetidine-1-carbonyloxy)-2-cyclopropylpropanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-cyclopropyl-1-oxopropan-2-yl] azetidine-1-carboxylate
• SMILES: CC(OC(=O)N1CCC1)(C(=O)N[C@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](NC(=O)C(C)(OC(=O)N5CCC5)C5CC5)C(C)(C)C)[nH]4)cc3)cc2)[nH]1)C(C)(C)C)C1CC1
• InChI: InChI=1S/C48H62N8O6/c1-45(2,3)37(53-41(57)47(7,33-19-20-33)61-43(59)55-23-9-24-55)39-49-27-35(51-39)31-15-11-29(12-16-31)30-13-17-32(18-14-30)36-28-50-40(52-36)38(46(4,5)6)54-42(58)48(8,34-21-22-34)62-44(60)56-25-10-26-56/h11-18,27-28,33-34,37-38H,9-10,19-26H2,1-8H3,(H,49,51)(H,50,52)(H,53,57)(H,54,58)/t37-,38-,47?,48?/m1/s1
• InChIKey: DHMJEZFPFDYUPD-DBFUMHHSSA-N
• XLogP: 8.56
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.07
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(azetidine-1-carbonyloxy)-2-cyclopropylpropanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-cyclopropyl-1-oxopropan-2-yl] azetidine-1-carboxylate?

The IUPAC name of [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(azetidine-1-carbonyloxy)-2-cyclopropylpropanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-cyclopropyl-1-oxopropan-2-yl] azetidine-1-carboxylate (CID 126560617) is [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(azetidine-1-carbonyloxy)-2-cyclopropylpropanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-cyclopropyl-1-oxopropan-2-yl] azetidine-1-carboxylate.

What is the SMILES notation for [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(azetidine-1-carbonyloxy)-2-cyclopropylpropanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-cyclopropyl-1-oxopropan-2-yl] azetidine-1-carboxylate?

The canonical SMILES for [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(azetidine-1-carbonyloxy)-2-cyclopropylpropanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-cyclopropyl-1-oxopropan-2-yl] azetidine-1-carboxylate is CC(OC(=O)N1CCC1)(C(=O)N[C@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](NC(=O)C(C)(OC(=O)N5CCC5)C5CC5)C(C)(C)C)[nH]4)cc3)cc2)[nH]1)C(C)(C)C)C1CC1.

What is the InChIKey of [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(azetidine-1-carbonyloxy)-2-cyclopropylpropanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-cyclopropyl-1-oxopropan-2-yl] azetidine-1-carboxylate?

The InChIKey is DHMJEZFPFDYUPD-DBFUMHHSSA-N. The full InChI is InChI=1S/C48H62N8O6/c1-45(2,3)37(53-41(57)47(7,33-19-20-33)61-43(59)55-23-9-24-55)39-49-27-35(51-39)31-15-11-29(12-16-31)30-13-17-32(18-14-30)36-28-50-40(52-36)38(46(4,5)6)54-42(58)48(8,34-21-22-34)62-44(60)56-25-10-26-56/h11-18,27-28,33-34,37-38H,9-10,19-26H2,1-8H3,(H,49,51)(H,50,52)(H,53,57)(H,54,58)/t37-,38-,47?,48?/m1/s1.

What are the key properties of [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(azetidine-1-carbonyloxy)-2-cyclopropylpropanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-cyclopropyl-1-oxopropan-2-yl] azetidine-1-carboxylate?

[1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(azetidine-1-carbonyloxy)-2-cyclopropylpropanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-cyclopropyl-1-oxopropan-2-yl] azetidine-1-carboxylate has a molecular weight of 847.07 g/mol, XLogP of 8.56, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(azetidine-1-carbonyloxy)-2-cyclopropylpropanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-cyclopropyl-1-oxopropan-2-yl] azetidine-1-carboxylate is sourced from PubChem (CID 126560617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).