oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C50H55N9O8 — CID 88874441

About oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 88874441) has the molecular formula C50H55N9O8 and a molecular weight of 910.04 g/mol. Its IUPAC name is oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 88874441
• Molecular Formula: C50H55N9O8
• Molecular Weight: 910.04 g/mol
• Exact Mass: 909.42
• IUPAC Name: oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC6CCOCC6)c6ccccc6)[nH]5)ccc4n3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C50H55N9O8/c1-29(2)43(56-49(63)65-3)47(61)59-28-35(60)25-42(59)46-52-26-39(54-46)31-13-11-30(12-14-31)37-17-15-33-24-34(16-18-38(33)53-37)40-27-51-45(55-40)41-10-7-21-58(41)48(62)44(32-8-5-4-6-9-32)57-50(64)67-36-19-22-66-23-20-36/h4-6,8-9,11-18,24,26-27,29,35-36,41-44,60H,7,10,19-23,25,28H2,1-3H3,(H,51,55)(H,52,54)(H,56,63)(H,57,64)/t35-,41+,42+,43+,44-/m1/s1
• InChIKey: MXUSQVWWEKYEIM-BHRQZSGWSA-N
• XLogP: 7.01
• TPSA: 216.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.04
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 88874441) is oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC6CCOCC6)c6ccccc6)[nH]5)ccc4n3)cc2)[nH]1)C(C)C.

What is the InChIKey of oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is MXUSQVWWEKYEIM-BHRQZSGWSA-N. The full InChI is InChI=1S/C50H55N9O8/c1-29(2)43(56-49(63)65-3)47(61)59-28-35(60)25-42(59)46-52-26-39(54-46)31-13-11-30(12-14-31)37-17-15-33-24-34(16-18-38(33)53-37)40-27-51-45(55-40)41-10-7-21-58(41)48(62)44(32-8-5-4-6-9-32)57-50(64)67-36-19-22-66-23-20-36/h4-6,8-9,11-18,24,26-27,29,35-36,41-44,60H,7,10,19-23,25,28H2,1-3H3,(H,51,55)(H,52,54)(H,56,63)(H,57,64)/t35-,41+,42+,43+,44-/m1/s1.

What are the key properties of oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 910.04 g/mol, XLogP of 7.01, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 88874441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).