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

C37H38ClN5O4 — CID 130347458

IUPACmethyl N-[1-[2-[2-[(2R,5R)-5-(5-chloro-6-methyl-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](c2nc3cc(Cl)c(C)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H38ClN5O4/c1-23-19-30-31(20-28(23)38)41-35(40-30)32-22-47-27(21-39-32)18-17-24-11-9-10-16-29(24)42-36(44)34(43-37(45)46-2)33(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-16,19-20,27,32-34,39H,17-18,21-22H2,1-2H3,(H,40,41)(H,42,44)(H,43,45)/t27-,32+,34?/m1/s1
InChIKeyHXJDTECNMJLNAQ-TZTJAVNLSA-N
MW652.20 g/mol
LogP6.68
Rot. Bonds10

About methyl N-[1-[2-[2-[(2R,5R)-5-(5-chloro-6-methyl-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-(5-chloro-6-methyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 130347458) has the molecular formula C37H38ClN5O4 and a molecular weight of 652.20 g/mol. Its IUPAC name is methyl N-[1-[2-[2-[(2R,5R)-5-(5-chloro-6-methyl-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-(5-chloro-6-methyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID130347458
Molecular FormulaC37H38ClN5O4
Molecular Weight652.20 g/mol
Exact Mass651.26
IUPAC Namemethyl N-[1-[2-[2-[(2R,5R)-5-(5-chloro-6-methyl-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](c2nc3cc(Cl)c(C)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H38ClN5O4/c1-23-19-30-31(20-28(23)38)41-35(40-30)32-22-47-27(21-39-32)18-17-24-11-9-10-16-29(24)42-36(44)34(43-37(45)46-2)33(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-16,19-20,27,32-34,39H,17-18,21-22H2,1-2H3,(H,40,41)(H,42,44)(H,43,45)/t27-,32+,34?/m1/s1
InChIKeyHXJDTECNMJLNAQ-TZTJAVNLSA-N
XLogP6.68
TPSA117.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.20
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl N-[1-[2-[2-[(2R,5R)-5-(5-chloro-6-methyl-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-[1-[2-[2-[(2R,5R)-5-(5-chloro-6-methyl-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-(5-chloro-6-methyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 130347458) is methyl N-[1-[2-[2-[(2R,5R)-5-(5-chloro-6-methyl-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-(5-chloro-6-methyl-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-(5-chloro-6-methyl-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](c2nc3cc(Cl)c(C)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[1-[2-[2-[(2R,5R)-5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is HXJDTECNMJLNAQ-TZTJAVNLSA-N. The full InChI is InChI=1S/C37H38ClN5O4/c1-23-19-30-31(20-28(23)38)41-35(40-30)32-22-47-27(21-39-32)18-17-24-11-9-10-16-29(24)42-36(44)34(43-37(45)46-2)33(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-16,19-20,27,32-34,39H,17-18,21-22H2,1-2H3,(H,40,41)(H,42,44)(H,43,45)/t27-,32+,34?/m1/s1.
What are the key properties of methyl N-[1-[2-[2-[(2R,5R)-5-(5-chloro-6-methyl-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-(5-chloro-6-methyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 652.20 g/mol, XLogP of 6.68, 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-(5-chloro-6-methyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 130347458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).