methyl N-[(1S)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C45H52FN9O7 — CID 54762150

IUPACmethyl N-[(1S)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)c(F)c4)ccc3c2)[nH]1)C(C)C
InChIInChI=1S/C45H52FN9O7/c1-25(2)38(52-44(58)60-3)42(56)54-17-5-7-36(54)40-47-23-34(50-40)28-11-14-32-27(21-28)10-13-33(49-32)29-9-12-30(31(46)22-29)35-24-48-41(51-35)37-8-6-18-55(37)43(57)39(53-45(59)61-4)26-15-19-62-20-16-26/h9-14,21-26,36-39H,5-8,15-20H2,1-4H3,(H,47,50)(H,48,51)(H,52,58)(H,53,59)/t36-,37-,38-,39-/m0/s1
InChIKeyLXGDGBFIQKXPBW-GTKRZRNESA-N
MW849.97 g/mol
LogP6.68
Rot. Bonds11

About methyl N-[(1S)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 54762150) has the molecular formula C45H52FN9O7 and a molecular weight of 849.97 g/mol. Its IUPAC name is methyl N-[(1S)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID54762150
Molecular FormulaC45H52FN9O7
Molecular Weight849.97 g/mol
Exact Mass849.40
IUPAC Namemethyl N-[(1S)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)c(F)c4)ccc3c2)[nH]1)C(C)C
InChIInChI=1S/C45H52FN9O7/c1-25(2)38(52-44(58)60-3)42(56)54-17-5-7-36(54)40-47-23-34(50-40)28-11-14-32-27(21-28)10-13-33(49-32)29-9-12-30(31(46)22-29)35-24-48-41(51-35)37-8-6-18-55(37)43(57)39(53-45(59)61-4)26-15-19-62-20-16-26/h9-14,21-26,36-39H,5-8,15-20H2,1-4H3,(H,47,50)(H,48,51)(H,52,58)(H,53,59)/t36-,37-,38-,39-/m0/s1
InChIKeyLXGDGBFIQKXPBW-GTKRZRNESA-N
XLogP6.68
TPSA196.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.97
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(1S)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 54762150) is methyl N-[(1S)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)c(F)c4)ccc3c2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(1S)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is LXGDGBFIQKXPBW-GTKRZRNESA-N. The full InChI is InChI=1S/C45H52FN9O7/c1-25(2)38(52-44(58)60-3)42(56)54-17-5-7-36(54)40-47-23-34(50-40)28-11-14-32-27(21-28)10-13-33(49-32)29-9-12-30(31(46)22-29)35-24-48-41(51-35)37-8-6-18-55(37)43(57)39(53-45(59)61-4)26-15-19-62-20-16-26/h9-14,21-26,36-39H,5-8,15-20H2,1-4H3,(H,47,50)(H,48,51)(H,52,58)(H,53,59)/t36-,37-,38-,39-/m0/s1.
What are the key properties of methyl N-[(1S)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[(1S)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 849.97 g/mol, XLogP of 6.68, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 54762150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).