methyl N-[2-[2-[5-[4-[6-[2-[1-[1,3-dihydroxy-2-(methoxycarbonylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C45H49N9O7 — CID 123567353

About methyl N-[2-[2-[5-[4-[6-[2-[1-[1,3-dihydroxy-2-(methoxycarbonylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[5-[4-[6-[2-[1-[1,3-dihydroxy-2-(methoxycarbonylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 123567353) has the molecular formula C45H49N9O7 and a molecular weight of 827.94 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[4-[6-[2-[1-[1,3-dihydroxy-2-(methoxycarbonylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[4-[6-[2-[1-[1,3-dihydroxy-2-(methoxycarbonylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 123567353
• Molecular Formula: C45H49N9O7
• Molecular Weight: 827.94 g/mol
• Exact Mass: 827.38
• IUPAC Name: methyl N-[2-[2-[5-[4-[6-[2-[1-[1,3-dihydroxy-2-(methoxycarbonylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(O)C(NC(=O)OC)C(C)O)[nH]5)ccc4n3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C45H49N9O7/c1-26(55)38(51-44(58)60-2)42(56)53-21-7-11-36(53)41-47-25-35(50-41)31-18-20-33-30(23-31)17-19-32(48-33)27-13-15-28(16-14-27)34-24-46-40(49-34)37-12-8-22-54(37)43(57)39(52-45(59)61-3)29-9-5-4-6-10-29/h4-6,9-10,13-20,23-26,36-39,42,55-56H,7-8,11-12,21-22H2,1-3H3,(H,46,49)(H,47,50)(H,51,58)(H,52,59)
• InChIKey: JEWHGYTWGYIIIX-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 210.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	827.94
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[4-[6-[2-[1-[1,3-dihydroxy-2-(methoxycarbonylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[4-[6-[2-[1-[1,3-dihydroxy-2-(methoxycarbonylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 123567353) is methyl N-[2-[2-[5-[4-[6-[2-[1-[1,3-dihydroxy-2-(methoxycarbonylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-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-[4-[6-[2-[1-[1,3-dihydroxy-2-(methoxycarbonylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-[4-[6-[2-[1-[1,3-dihydroxy-2-(methoxycarbonylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(O)C(NC(=O)OC)C(C)O)[nH]5)ccc4n3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[2-[2-[5-[4-[6-[2-[1-[1,3-dihydroxy-2-(methoxycarbonylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is JEWHGYTWGYIIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N9O7/c1-26(55)38(51-44(58)60-2)42(56)53-21-7-11-36(53)41-47-25-35(50-41)31-18-20-33-30(23-31)17-19-32(48-33)27-13-15-28(16-14-27)34-24-46-40(49-34)37-12-8-22-54(37)43(57)39(52-45(59)61-3)29-9-5-4-6-10-29/h4-6,9-10,13-20,23-26,36-39,42,55-56H,7-8,11-12,21-22H2,1-3H3,(H,46,49)(H,47,50)(H,51,58)(H,52,59).

What are the key properties of methyl N-[2-[2-[5-[4-[6-[2-[1-[1,3-dihydroxy-2-(methoxycarbonylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[2-[5-[4-[6-[2-[1-[1,3-dihydroxy-2-(methoxycarbonylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 827.94 g/mol, XLogP of 6.00, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[4-[6-[2-[1-[1,3-dihydroxy-2-(methoxycarbonylamino)butyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 123567353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).