methyl N-[2-[2-[5-[6-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C49H51FN8O7 — CID 77383963

About methyl N-[2-[2-[5-[6-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[5-[6-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 77383963) has the molecular formula C49H51FN8O7 and a molecular weight of 882.99 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[6-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[6-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 77383963
• Molecular Formula: C49H51FN8O7
• Molecular Weight: 882.99 g/mol
• Exact Mass: 882.39
• IUPAC Name: methyl N-[2-[2-[5-[6-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C6CCOCC6)[nH]5)cc4F)ccc3c2)[nH]1)c1ccccc1
• InChI: InChI=1S/C49H51FN8O7/c1-63-48(61)55-42(29-8-4-3-5-9-29)46(59)57-20-6-10-40(57)44-51-27-38(53-44)34-15-13-31-24-33(14-12-32(31)25-34)36-17-16-35(26-37(36)50)39-28-52-45(54-39)41-11-7-21-58(41)47(60)43(56-49(62)64-2)30-18-22-65-23-19-30/h3-5,8-9,12-17,24-28,30,40-43H,6-7,10-11,18-23H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)
• InChIKey: DZALRXJKPSZHAY-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.99
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[6-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[6-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 77383963) is methyl N-[2-[2-[5-[6-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[5-[6-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-[6-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C6CCOCC6)[nH]5)cc4F)ccc3c2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[2-[2-[5-[6-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is DZALRXJKPSZHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51FN8O7/c1-63-48(61)55-42(29-8-4-3-5-9-29)46(59)57-20-6-10-40(57)44-51-27-38(53-44)34-15-13-31-24-33(14-12-32(31)25-34)36-17-16-35(26-37(36)50)39-28-52-45(54-39)41-11-7-21-58(41)47(60)43(56-49(62)64-2)30-18-22-65-23-19-30/h3-5,8-9,12-17,24-28,30,40-43H,6-7,10-11,18-23H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62).

What are the key properties of methyl N-[2-[2-[5-[6-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[2-[5-[6-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 882.99 g/mol, XLogP of 8.00, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[6-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 77383963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).