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

C36H36ClN5O4 — CID 130347549

IUPACmethyl N-[1-[2-[2-[(2R,5R)-5-(4-chloro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](c2nc3c(Cl)cccc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H36ClN5O4/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
InChIKeyCAINOJAEBRSBOL-YLTUSGCQSA-N
MW638.17 g/mol
LogP6.37
Rot. Bonds10

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

methyl N-[1-[2-[2-[(2R,5R)-5-(4-chloro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 130347549) has the molecular formula C36H36ClN5O4 and a molecular weight of 638.17 g/mol. Its IUPAC name is methyl N-[1-[2-[2-[(2R,5R)-5-(4-chloro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[2-[(2R,5R)-5-(4-chloro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID130347549
Molecular FormulaC36H36ClN5O4
Molecular Weight638.17 g/mol
Exact Mass637.25
IUPAC Namemethyl N-[1-[2-[2-[(2R,5R)-5-(4-chloro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](c2nc3c(Cl)cccc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H36ClN5O4/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
InChIKeyCAINOJAEBRSBOL-YLTUSGCQSA-N
XLogP6.37
TPSA117.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.17
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[2-[(2R,5R)-5-(4-chloro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[2-[(2R,5R)-5-(4-chloro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 130347549) is methyl N-[1-[2-[2-[(2R,5R)-5-(4-chloro-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-[1-[2-[2-[(2R,5R)-5-(4-chloro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[2-[(2R,5R)-5-(4-chloro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)NC(C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](c2nc3c(Cl)cccc3[nH]2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[1-[2-[2-[(2R,5R)-5-(4-chloro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is CAINOJAEBRSBOL-YLTUSGCQSA-N. The full InChI is InChI=1S/C36H36ClN5O4/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-[1-[2-[2-[(2R,5R)-5-(4-chloro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[1-[2-[2-[(2R,5R)-5-(4-chloro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 638.17 g/mol, XLogP of 6.37, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[2-[(2R,5R)-5-(4-chloro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 130347549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).