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

C50H54FN9O7 — CID 54761954

IUPACoxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC6CCOCC6)c6ccccc6)[nH]5)c(F)c4)ccc3c2)[nH]1)C(C)C
InChIInChI=1S/C50H54FN9O7/c1-29(2)43(57-49(63)65-3)47(61)59-21-7-11-41(59)45-52-27-39(55-45)32-15-18-37-31(25-32)14-17-38(54-37)33-13-16-35(36(51)26-33)40-28-53-46(56-40)42-12-8-22-60(42)48(62)44(30-9-5-4-6-10-30)58-50(64)67-34-19-23-66-24-20-34/h4-6,9-10,13-18,25-29,34,41-44H,7-8,11-12,19-24H2,1-3H3,(H,52,55)(H,53,56)(H,57,63)(H,58,64)/t41-,42-,43-,44+/m0/s1
InChIKeyFYBQCZCNTPTYGA-LNYMGSRYSA-N
MW912.04 g/mol
LogP8.18
Rot. Bonds12

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

oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 54761954) has the molecular formula C50H54FN9O7 and a molecular weight of 912.04 g/mol. Its IUPAC name is oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 Nameoxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID54761954
Molecular FormulaC50H54FN9O7
Molecular Weight912.04 g/mol
Exact Mass911.41
IUPAC Nameoxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC6CCOCC6)c6ccccc6)[nH]5)c(F)c4)ccc3c2)[nH]1)C(C)C
InChIInChI=1S/C50H54FN9O7/c1-29(2)43(57-49(63)65-3)47(61)59-21-7-11-41(59)45-52-27-39(55-45)32-15-18-37-31(25-32)14-17-38(54-37)33-13-16-35(36(51)26-33)40-28-53-46(56-40)42-12-8-22-60(42)48(62)44(30-9-5-4-6-10-30)58-50(64)67-34-19-23-66-24-20-34/h4-6,9-10,13-18,25-29,34,41-44H,7-8,11-12,19-24H2,1-3H3,(H,52,55)(H,53,56)(H,57,63)(H,58,64)/t41-,42-,43-,44+/m0/s1
InChIKeyFYBQCZCNTPTYGA-LNYMGSRYSA-N
XLogP8.18
TPSA196.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.04
LogP ≤ 58.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 54761954) is oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC6CCOCC6)c6ccccc6)[nH]5)c(F)c4)ccc3c2)[nH]1)C(C)C.
What is the InChIKey of oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 FYBQCZCNTPTYGA-LNYMGSRYSA-N. The full InChI is InChI=1S/C50H54FN9O7/c1-29(2)43(57-49(63)65-3)47(61)59-21-7-11-41(59)45-52-27-39(55-45)32-15-18-37-31(25-32)14-17-38(54-37)33-13-16-35(36(51)26-33)40-28-53-46(56-40)42-12-8-22-60(42)48(62)44(30-9-5-4-6-10-30)58-50(64)67-34-19-23-66-24-20-34/h4-6,9-10,13-18,25-29,34,41-44H,7-8,11-12,19-24H2,1-3H3,(H,52,55)(H,53,56)(H,57,63)(H,58,64)/t41-,42-,43-,44+/m0/s1.
What are the key properties of oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
oxan-4-yl N-[(1R)-2-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 912.04 g/mol, XLogP of 8.18, 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-fluoro-4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 54761954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).