methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[3-[2-[(2S)-1-[(2S)-2-formamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H50FN9O6 — CID 88529309

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[3-[2-[(2S)-1-[(2S)-2-formamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-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]6CCCN6C(=O)[C@@H](NC=O)C6CCOCC6)[nH]5)cnc4c3)c(F)c2)[nH]1)C(C)C
InChIInChI=1S/C44H50FN9O6/c1-25(2)38(52-44(58)59-3)42(56)53-14-4-6-36(53)40-47-22-34(50-40)29-10-11-31(32(45)19-29)27-8-9-28-18-30(21-46-33(28)20-27)35-23-48-41(51-35)37-7-5-15-54(37)43(57)39(49-24-55)26-12-16-60-17-13-26/h8-11,18-26,36-39H,4-7,12-17H2,1-3H3,(H,47,50)(H,48,51)(H,49,55)(H,52,58)/t36-,37-,38-,39-/m0/s1
InChIKeyBRLRURXRQGWVBG-GTKRZRNESA-N
MW819.94 g/mol
LogP6.07
Rot. Bonds12

About methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[3-[2-[(2S)-1-[(2S)-2-formamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[3-[2-[(2S)-1-[(2S)-2-formamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 88529309) has the molecular formula C44H50FN9O6 and a molecular weight of 819.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[3-[2-[(2S)-1-[(2S)-2-formamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-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-[3-fluoro-4-[3-[2-[(2S)-1-[(2S)-2-formamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID88529309
Molecular FormulaC44H50FN9O6
Molecular Weight819.94 g/mol
Exact Mass819.39
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[3-[2-[(2S)-1-[(2S)-2-formamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-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]6CCCN6C(=O)[C@@H](NC=O)C6CCOCC6)[nH]5)cnc4c3)c(F)c2)[nH]1)C(C)C
InChIInChI=1S/C44H50FN9O6/c1-25(2)38(52-44(58)59-3)42(56)53-14-4-6-36(53)40-47-22-34(50-40)29-10-11-31(32(45)19-29)27-8-9-28-18-30(21-46-33(28)20-27)35-23-48-41(51-35)37-7-5-15-54(37)43(57)39(49-24-55)26-12-16-60-17-13-26/h8-11,18-26,36-39H,4-7,12-17H2,1-3H3,(H,47,50)(H,48,51)(H,49,55)(H,52,58)/t36-,37-,38-,39-/m0/s1
InChIKeyBRLRURXRQGWVBG-GTKRZRNESA-N
XLogP6.07
TPSA187.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.94
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[3-[2-[(2S)-1-[(2S)-2-formamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-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-[3-fluoro-4-[3-[2-[(2S)-1-[(2S)-2-formamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-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-[3-fluoro-4-[3-[2-[(2S)-1-[(2S)-2-formamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 88529309) is methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[3-[2-[(2S)-1-[(2S)-2-formamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-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-[3-fluoro-4-[3-[2-[(2S)-1-[(2S)-2-formamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-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-[3-fluoro-4-[3-[2-[(2S)-1-[(2S)-2-formamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-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]6CCCN6C(=O)[C@@H](NC=O)C6CCOCC6)[nH]5)cnc4c3)c(F)c2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[3-[2-[(2S)-1-[(2S)-2-formamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BRLRURXRQGWVBG-GTKRZRNESA-N. The full InChI is InChI=1S/C44H50FN9O6/c1-25(2)38(52-44(58)59-3)42(56)53-14-4-6-36(53)40-47-22-34(50-40)29-10-11-31(32(45)19-29)27-8-9-28-18-30(21-46-33(28)20-27)35-23-48-41(51-35)37-7-5-15-54(37)43(57)39(49-24-55)26-12-16-60-17-13-26/h8-11,18-26,36-39H,4-7,12-17H2,1-3H3,(H,47,50)(H,48,51)(H,49,55)(H,52,58)/t36-,37-,38-,39-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[3-[2-[(2S)-1-[(2S)-2-formamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[3-[2-[(2S)-1-[(2S)-2-formamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 819.94 g/mol, XLogP of 6.07, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[3-[2-[(2S)-1-[(2S)-2-formamido-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 88529309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).