methyl N-[2-[2-[5-[2-fluoro-4-[7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C48H50FN9O7 — CID 77384181

About methyl N-[2-[2-[5-[2-fluoro-4-[7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[5-[2-fluoro-4-[7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 77384181) has the molecular formula C48H50FN9O7 and a molecular weight of 883.98 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[2-fluoro-4-[7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[2-fluoro-4-[7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 77384181
• Molecular Formula: C48H50FN9O7
• Molecular Weight: 883.98 g/mol
• Exact Mass: 883.38
• IUPAC Name: methyl N-[2-[2-[5-[2-fluoro-4-[7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3cc4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C6CCOCC6)[nH]5)cc4cn3)cc2F)[nH]1)c1ccccc1
• InChI: InChI=1S/C48H50FN9O7/c1-63-47(61)55-41(28-8-4-3-5-9-28)45(59)58-19-7-11-40(58)44-52-27-38(54-44)34-15-14-32(23-35(34)49)36-24-30-12-13-31(22-33(30)25-50-36)37-26-51-43(53-37)39-10-6-18-57(39)46(60)42(56-48(62)64-2)29-16-20-65-21-17-29/h3-5,8-9,12-15,22-27,29,39-42H,6-7,10-11,16-21H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)
• InChIKey: AYNUUUDCBBCGRS-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 196.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.98
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[2-fluoro-4-[7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[2-fluoro-4-[7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 77384181) is methyl N-[2-[2-[5-[2-fluoro-4-[7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[5-[2-fluoro-4-[7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-[2-fluoro-4-[7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3cc4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C6CCOCC6)[nH]5)cc4cn3)cc2F)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[2-[2-[5-[2-fluoro-4-[7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is AYNUUUDCBBCGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50FN9O7/c1-63-47(61)55-41(28-8-4-3-5-9-28)45(59)58-19-7-11-40(58)44-52-27-38(54-44)34-15-14-32(23-35(34)49)36-24-30-12-13-31(22-33(30)25-50-36)37-26-51-43(53-37)39-10-6-18-57(39)46(60)42(56-48(62)64-2)29-16-20-65-21-17-29/h3-5,8-9,12-15,22-27,29,39-42H,6-7,10-11,16-21H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62).

What are the key properties of methyl N-[2-[2-[5-[2-fluoro-4-[7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[2-[5-[2-fluoro-4-[7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 883.98 g/mol, XLogP of 7.40, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[2-fluoro-4-[7-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 77384181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).