methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H52N8O7 — CID 66621409

About methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 66621409) has the molecular formula C48H52N8O7 and a molecular weight of 852.99 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 66621409
• Molecular Formula: C48H52N8O7
• Molecular Weight: 852.99 g/mol
• Exact Mass: 852.40
• IUPAC Name: methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1)c1ccccc1OC
• InChI: InChI=1S/C48H52N8O7/c1-28(2)41(53-47(59)62-4)45(57)55-22-8-11-38(55)44-50-27-37(52-44)34-21-20-32-24-31(18-19-33(32)25-34)29-14-16-30(17-15-29)36-26-49-43(51-36)39-12-9-23-56(39)46(58)42(54-48(60)63-5)35-10-6-7-13-40(35)61-3/h6-7,10,13-21,24-28,38-39,41-42H,8-9,11-12,22-23H2,1-5H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)
• InChIKey: WLVJUQBSMUOSBM-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.99
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 66621409) is methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1)c1ccccc1OC.

What is the InChIKey of methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WLVJUQBSMUOSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N8O7/c1-28(2)41(53-47(59)62-4)45(57)55-22-8-11-38(55)44-50-27-37(52-44)34-21-20-32-24-31(18-19-33(32)25-34)29-14-16-30(17-15-29)36-26-49-43(51-36)39-12-9-23-56(39)46(58)42(54-48(60)63-5)35-10-6-7-13-40(35)61-3/h6-7,10,13-21,24-28,38-39,41-42H,8-9,11-12,22-23H2,1-5H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60).

What are the key properties of methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 852.99 g/mol, XLogP of 8.10, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66621409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).