methyl N-[3-methoxy-1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C43H48N8O7 — CID 90983079

About methyl N-[3-methoxy-1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[3-methoxy-1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 90983079) has the molecular formula C43H48N8O7 and a molecular weight of 788.91 g/mol. Its IUPAC name is methyl N-[3-methoxy-1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methoxy-1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 90983079
• Molecular Formula: C43H48N8O7
• Molecular Weight: 788.91 g/mol
• Exact Mass: 788.36
• IUPAC Name: methyl N-[3-methoxy-1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NCC(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)OC)[nH]5)cc4)ccc3c2)[nH]1
• InChI: InChI=1S/C43H48N8O7/c1-25(56-2)37(49-42(55)58-4)40(53)50-17-5-6-34(50)38-44-21-32(47-38)27-9-7-26(8-10-27)28-11-12-30-19-31(14-13-29(30)18-28)33-22-45-39(48-33)35-20-43(15-16-43)24-51(35)36(52)23-46-41(54)57-3/h7-14,18-19,21-22,25,34-35,37H,5-6,15-17,20,23-24H2,1-4H3,(H,44,47)(H,45,48)(H,46,54)(H,49,55)
• InChIKey: FWWVDGVTZGOPTQ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.91
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methoxy-1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methoxy-1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 90983079) is methyl N-[3-methoxy-1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methoxy-1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methoxy-1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)NCC(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)OC)[nH]5)cc4)ccc3c2)[nH]1.

What is the InChIKey of methyl N-[3-methoxy-1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is FWWVDGVTZGOPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N8O7/c1-25(56-2)37(49-42(55)58-4)40(53)50-17-5-6-34(50)38-44-21-32(47-38)27-9-7-26(8-10-27)28-11-12-30-19-31(14-13-29(30)18-28)33-22-45-39(48-33)35-20-43(15-16-43)24-51(35)36(52)23-46-41(54)57-3/h7-14,18-19,21-22,25,34-35,37H,5-6,15-17,20,23-24H2,1-4H3,(H,44,47)(H,45,48)(H,46,54)(H,49,55).

What are the key properties of methyl N-[3-methoxy-1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[3-methoxy-1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 788.91 g/mol, XLogP of 6.12, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methoxy-1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90983079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).