methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(6-cyano-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C37H36N6O4 — CID 122601500

IUPACmethyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(6-cyano-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](c2nc3ccc(C#N)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H36N6O4/c1-46-37(45)43-34(33(26-11-4-2-5-12-26)27-13-6-3-7-14-27)36(44)42-29-15-9-8-10-25(29)17-18-28-22-39-32(23-47-28)35-40-30-19-16-24(21-38)20-31(30)41-35/h2-16,19-20,28,32-34,39H,17-18,22-23H2,1H3,(H,40,41)(H,42,44)(H,43,45)/t28-,32+,34+/m1/s1
InChIKeyMKSQBONBKDGXOX-BPXOLTOFSA-N
MW628.73 g/mol
LogP5.59
Rot. Bonds10

About methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(6-cyano-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-(6-cyano-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 122601500) has the molecular formula C37H36N6O4 and a molecular weight of 628.73 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(6-cyano-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-(6-cyano-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID122601500
Molecular FormulaC37H36N6O4
Molecular Weight628.73 g/mol
Exact Mass628.28
IUPAC Namemethyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(6-cyano-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](c2nc3ccc(C#N)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H36N6O4/c1-46-37(45)43-34(33(26-11-4-2-5-12-26)27-13-6-3-7-14-27)36(44)42-29-15-9-8-10-25(29)17-18-28-22-39-32(23-47-28)35-40-30-19-16-24(21-38)20-31(30)41-35/h2-16,19-20,28,32-34,39H,17-18,22-23H2,1H3,(H,40,41)(H,42,44)(H,43,45)/t28-,32+,34+/m1/s1
InChIKeyMKSQBONBKDGXOX-BPXOLTOFSA-N
XLogP5.59
TPSA141.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.73
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(6-cyano-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-(6-cyano-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-(6-cyano-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 122601500) is methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(6-cyano-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-(6-cyano-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-(6-cyano-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](c2nc3ccc(C#N)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(6-cyano-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is MKSQBONBKDGXOX-BPXOLTOFSA-N. The full InChI is InChI=1S/C37H36N6O4/c1-46-37(45)43-34(33(26-11-4-2-5-12-26)27-13-6-3-7-14-27)36(44)42-29-15-9-8-10-25(29)17-18-28-22-39-32(23-47-28)35-40-30-19-16-24(21-38)20-31(30)41-35/h2-16,19-20,28,32-34,39H,17-18,22-23H2,1H3,(H,40,41)(H,42,44)(H,43,45)/t28-,32+,34+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(6-cyano-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-(6-cyano-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 628.73 g/mol, XLogP of 5.59, 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-[2-[2-[(2R,5R)-5-(6-cyano-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 122601500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).