methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]carbamate

C38H40FN5O4 — CID 130319835

IUPACmethyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]carbamate
SMILESCOC(=O)N(C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)c1cccc(F)c1CC[C@@H]1CN[C@H](c2nc3cc(C)c(C)cc3[nH]2)CO1
InChIInChI=1S/C38H40FN5O4/c1-23-19-30-31(20-24(23)2)43-36(42-30)32-22-48-27(21-41-32)17-18-28-29(39)15-10-16-33(28)44(38(46)47-3)37(45)35(40)34(25-11-6-4-7-12-25)26-13-8-5-9-14-26/h4-16,19-20,27,32,34-35,41H,17-18,21-22,40H2,1-3H3,(H,42,43)/t27-,32+,35+/m1/s1
InChIKeyLVZHBHVAMIWKBO-SBPYCXSISA-N
MW649.77 g/mol
LogP6.24
Rot. Bonds9

About methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]carbamate

methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]carbamate (PubChem CID 130319835) has the molecular formula C38H40FN5O4 and a molecular weight of 649.77 g/mol. Its IUPAC name is methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]carbamate
PubChem CID130319835
Molecular FormulaC38H40FN5O4
Molecular Weight649.77 g/mol
Exact Mass649.31
IUPAC Namemethyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]carbamate
SMILESCOC(=O)N(C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)c1cccc(F)c1CC[C@@H]1CN[C@H](c2nc3cc(C)c(C)cc3[nH]2)CO1
InChIInChI=1S/C38H40FN5O4/c1-23-19-30-31(20-24(23)2)43-36(42-30)32-22-48-27(21-41-32)17-18-28-29(39)15-10-16-33(28)44(38(46)47-3)37(45)35(40)34(25-11-6-4-7-12-25)26-13-8-5-9-14-26/h4-16,19-20,27,32,34-35,41H,17-18,21-22,40H2,1-3H3,(H,42,43)/t27-,32+,35+/m1/s1
InChIKeyLVZHBHVAMIWKBO-SBPYCXSISA-N
XLogP6.24
TPSA122.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.77
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]carbamate?
The IUPAC name of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]carbamate (CID 130319835) is methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]carbamate.
What is the SMILES notation for methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]carbamate?
The canonical SMILES for methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]carbamate is COC(=O)N(C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)c1cccc(F)c1CC[C@@H]1CN[C@H](c2nc3cc(C)c(C)cc3[nH]2)CO1.
What is the InChIKey of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]carbamate?
The InChIKey is LVZHBHVAMIWKBO-SBPYCXSISA-N. The full InChI is InChI=1S/C38H40FN5O4/c1-23-19-30-31(20-24(23)2)43-36(42-30)32-22-48-27(21-41-32)17-18-28-29(39)15-10-16-33(28)44(38(46)47-3)37(45)35(40)34(25-11-6-4-7-12-25)26-13-8-5-9-14-26/h4-16,19-20,27,32,34-35,41H,17-18,21-22,40H2,1-3H3,(H,42,43)/t27-,32+,35+/m1/s1.
What are the key properties of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]carbamate?
methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]carbamate has a molecular weight of 649.77 g/mol, XLogP of 6.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]carbamate is sourced from PubChem (CID 130319835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).