methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(4-fluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C36H36FN5O4 — CID 118189597

IUPACmethyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(4-fluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](c2nc3c(F)cccc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H36FN5O4/c1-45-36(44)42-33(31(24-12-4-2-5-13-24)25-14-6-3-7-15-25)35(43)40-28-17-9-8-11-23(28)19-20-26-21-38-30(22-46-26)34-39-29-18-10-16-27(37)32(29)41-34/h2-18,26,30-31,33,38H,19-22H2,1H3,(H,39,41)(H,40,43)(H,42,44)/t26-,30+,33+/m1/s1
InChIKeyRVCOTDVERAWOOO-NBJCSOOUSA-N
MW621.71 g/mol
LogP5.86
Rot. Bonds10

About methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(4-fluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(4-fluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 118189597) has the molecular formula C36H36FN5O4 and a molecular weight of 621.71 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(4-fluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(4-fluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID118189597
Molecular FormulaC36H36FN5O4
Molecular Weight621.71 g/mol
Exact Mass621.28
IUPAC Namemethyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(4-fluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](c2nc3c(F)cccc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H36FN5O4/c1-45-36(44)42-33(31(24-12-4-2-5-13-24)25-14-6-3-7-15-25)35(43)40-28-17-9-8-11-23(28)19-20-26-21-38-30(22-46-26)34-39-29-18-10-16-27(37)32(29)41-34/h2-18,26,30-31,33,38H,19-22H2,1H3,(H,39,41)(H,40,43)(H,42,44)/t26-,30+,33+/m1/s1
InChIKeyRVCOTDVERAWOOO-NBJCSOOUSA-N
XLogP5.86
TPSA117.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.71
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(4-fluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(4-fluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(4-fluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 118189597) is methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(4-fluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(4-fluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(4-fluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](c2nc3c(F)cccc3[nH]2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(4-fluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is RVCOTDVERAWOOO-NBJCSOOUSA-N. The full InChI is InChI=1S/C36H36FN5O4/c1-45-36(44)42-33(31(24-12-4-2-5-13-24)25-14-6-3-7-15-25)35(43)40-28-17-9-8-11-23(28)19-20-26-21-38-30(22-46-26)34-39-29-18-10-16-27(37)32(29)41-34/h2-18,26,30-31,33,38H,19-22H2,1H3,(H,39,41)(H,40,43)(H,42,44)/t26-,30+,33+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(4-fluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(4-fluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 621.71 g/mol, XLogP of 5.86, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(4-fluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 118189597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).