methyl N-[(1R,2R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate

C44H48N8O6 — CID 67465152

About methyl N-[(1R,2R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate

methyl N-[(1R,2R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate (PubChem CID 67465152) has the molecular formula C44H48N8O6 and a molecular weight of 784.92 g/mol. Its IUPAC name is methyl N-[(1R,2R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R,2R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate
• PubChem CID: 67465152
• Molecular Formula: C44H48N8O6
• Molecular Weight: 784.92 g/mol
• Exact Mass: 784.37
• IUPAC Name: methyl N-[(1R,2R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate
• SMILES: COC(=O)N[C@@H]1CCC[C@H]1C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@](C)(OC(N)=O)c5ccccc5)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C44H48N8O6/c1-44(58-42(45)55,31-9-4-3-5-10-31)41(54)52-24-8-14-37(52)39-47-26-35(49-39)30-21-17-28(18-22-30)27-15-19-29(20-16-27)34-25-46-38(48-34)36-13-7-23-51(36)40(53)32-11-6-12-33(32)50-43(56)57-2/h3-5,9-10,15-22,25-26,32-33,36-37H,6-8,11-14,23-24H2,1-2H3,(H2,45,55)(H,46,48)(H,47,49)(H,50,56)/t32-,33-,36+,37+,44-/m1/s1
• InChIKey: YZQIEMCMIRLTIV-VVQSFBDSSA-N
• XLogP: 7.00
• TPSA: 188.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.92
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,2R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate?

The IUPAC name of methyl N-[(1R,2R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate (CID 67465152) is methyl N-[(1R,2R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate.

What is the SMILES notation for methyl N-[(1R,2R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate?

The canonical SMILES for methyl N-[(1R,2R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate is COC(=O)N[C@@H]1CCC[C@H]1C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@](C)(OC(N)=O)c5ccccc5)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of methyl N-[(1R,2R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate?

The InChIKey is YZQIEMCMIRLTIV-VVQSFBDSSA-N. The full InChI is InChI=1S/C44H48N8O6/c1-44(58-42(45)55,31-9-4-3-5-10-31)41(54)52-24-8-14-37(52)39-47-26-35(49-39)30-21-17-28(18-22-30)27-15-19-29(20-16-27)34-25-46-38(48-34)36-13-7-23-51(36)40(53)32-11-6-12-33(32)50-43(56)57-2/h3-5,9-10,15-22,25-26,32-33,36-37H,6-8,11-14,23-24H2,1-2H3,(H2,45,55)(H,46,48)(H,47,49)(H,50,56)/t32-,33-,36+,37+,44-/m1/s1.

What are the key properties of methyl N-[(1R,2R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate?

methyl N-[(1R,2R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate has a molecular weight of 784.92 g/mol, XLogP of 7.00, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R,2R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate is sourced from PubChem (CID 67465152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).