methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C37H39FN6O4 — CID 91810792

IUPACmethyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](c2nc3cc(C)c(C)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39FN6O4/c1-22-16-29-30(17-23(22)2)42-35(41-29)32-21-48-26(18-40-32)14-15-27-28(38)19-39-20-31(27)43-36(45)34(44-37(46)47-3)33(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-13,16-17,19-20,26,32-34,40H,14-15,18,21H2,1-3H3,(H,41,42)(H,43,45)(H,44,46)/t26-,32+,34+/m1/s1
InChIKeyGORIDPHUBKPHCF-YFJAQMBXSA-N
MW650.76 g/mol
LogP5.87
Rot. Bonds10

About methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 91810792) has the molecular formula C37H39FN6O4 and a molecular weight of 650.76 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID91810792
Molecular FormulaC37H39FN6O4
Molecular Weight650.76 g/mol
Exact Mass650.30
IUPAC Namemethyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](c2nc3cc(C)c(C)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39FN6O4/c1-22-16-29-30(17-23(22)2)42-35(41-29)32-21-48-26(18-40-32)14-15-27-28(38)19-39-20-31(27)43-36(45)34(44-37(46)47-3)33(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-13,16-17,19-20,26,32-34,40H,14-15,18,21H2,1-3H3,(H,41,42)(H,43,45)(H,44,46)/t26-,32+,34+/m1/s1
InChIKeyGORIDPHUBKPHCF-YFJAQMBXSA-N
XLogP5.87
TPSA130.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.76
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-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-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 91810792) is methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](c2nc3cc(C)c(C)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is GORIDPHUBKPHCF-YFJAQMBXSA-N. The full InChI is InChI=1S/C37H39FN6O4/c1-22-16-29-30(17-23(22)2)42-35(41-29)32-21-48-26(18-40-32)14-15-27-28(38)19-39-20-31(27)43-36(45)34(44-37(46)47-3)33(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-13,16-17,19-20,26,32-34,40H,14-15,18,21H2,1-3H3,(H,41,42)(H,43,45)(H,44,46)/t26-,32+,34+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 650.76 g/mol, XLogP of 5.87, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 91810792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).