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

C53H52FN9O7 — CID 88874658

About oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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 88874658) has the molecular formula C53H52FN9O7 and a molecular weight of 946.05 g/mol. Its IUPAC name is oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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: 88874658
• Molecular Formula: C53H52FN9O7
• Molecular Weight: 946.05 g/mol
• Exact Mass: 945.40
• IUPAC Name: oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC6CCOCC6)c6ccccc6)[nH]5)ccc4n3)cc2F)[nH]1)c1ccccc1
• InChI: InChI=1S/C53H52FN9O7/c1-68-52(66)60-46(32-10-4-2-5-11-32)50(64)63-25-9-15-45(63)49-56-31-43(59-49)38-19-16-36(29-39(38)54)41-20-17-34-28-35(18-21-40(34)57-41)42-30-55-48(58-42)44-14-8-24-62(44)51(65)47(33-12-6-3-7-13-33)61-53(67)70-37-22-26-69-27-23-37/h2-7,10-13,16-21,28-31,37,44-47H,8-9,14-15,22-27H2,1H3,(H,55,58)(H,56,59)(H,60,66)(H,61,67)/t44-,45-,46+,47+/m0/s1
• InChIKey: JIGRWWOXYYVXEP-YODRRRGSSA-N
• XLogP: 8.89
• TPSA: 196.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.05
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 88874658) is oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC6CCOCC6)c6ccccc6)[nH]5)ccc4n3)cc2F)[nH]1)c1ccccc1.

What is the InChIKey of oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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 JIGRWWOXYYVXEP-YODRRRGSSA-N. The full InChI is InChI=1S/C53H52FN9O7/c1-68-52(66)60-46(32-10-4-2-5-11-32)50(64)63-25-9-15-45(63)49-56-31-43(59-49)38-19-16-36(29-39(38)54)41-20-17-34-28-35(18-21-40(34)57-41)42-30-55-48(58-42)44-14-8-24-62(44)51(65)47(33-12-6-3-7-13-33)61-53(67)70-37-22-26-69-27-23-37/h2-7,10-13,16-21,28-31,37,44-47H,8-9,14-15,22-27H2,1H3,(H,55,58)(H,56,59)(H,60,66)(H,61,67)/t44-,45-,46+,47+/m0/s1.

What are the key properties of oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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 946.05 g/mol, XLogP of 8.89, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]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 88874658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).