methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C36H39FN8O3 — CID 70650447

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6)[nH]5)ccc4n3)cc2F)[nH]1)C(C)C
InChIInChI=1S/C36H39FN8O3/c1-20(2)32(44-36(47)48-3)35(46)45-15-5-7-31(45)34-40-19-30(43-34)24-11-8-23(17-25(24)37)27-12-9-21-16-22(10-13-26(21)41-27)29-18-39-33(42-29)28-6-4-14-38-28/h8-13,16-20,28,31-32,38H,4-7,14-15H2,1-3H3,(H,39,42)(H,40,43)(H,44,47)/t28-,31-,32-/m0/s1
InChIKeyAHBKQWWHLITCKA-MHDHXZMLSA-N
MW650.76 g/mol
LogP6.29
Rot. Bonds8

About methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70650447) has the molecular formula C36H39FN8O3 and a molecular weight of 650.76 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID70650447
Molecular FormulaC36H39FN8O3
Molecular Weight650.76 g/mol
Exact Mass650.31
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6)[nH]5)ccc4n3)cc2F)[nH]1)C(C)C
InChIInChI=1S/C36H39FN8O3/c1-20(2)32(44-36(47)48-3)35(46)45-15-5-7-31(45)34-40-19-30(43-34)24-11-8-23(17-25(24)37)27-12-9-21-16-22(10-13-26(21)41-27)29-18-39-33(42-29)28-6-4-14-38-28/h8-13,16-20,28,31-32,38H,4-7,14-15H2,1-3H3,(H,39,42)(H,40,43)(H,44,47)/t28-,31-,32-/m0/s1
InChIKeyAHBKQWWHLITCKA-MHDHXZMLSA-N
XLogP6.29
TPSA140.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.76
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70650447) is methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6)[nH]5)ccc4n3)cc2F)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is AHBKQWWHLITCKA-MHDHXZMLSA-N. The full InChI is InChI=1S/C36H39FN8O3/c1-20(2)32(44-36(47)48-3)35(46)45-15-5-7-31(45)34-40-19-30(43-34)24-11-8-23(17-25(24)37)27-12-9-21-16-22(10-13-26(21)41-27)29-18-39-33(42-29)28-6-4-14-38-28/h8-13,16-20,28,31-32,38H,4-7,14-15H2,1-3H3,(H,39,42)(H,40,43)(H,44,47)/t28-,31-,32-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 650.76 g/mol, XLogP of 6.29, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70650447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).