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

C38H40N6O4 — CID 123878811

IUPACmethyl N-[1-[2-[2-[5-(3-benzyltriazol-4-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1ccccc1CCC1CNC(c2cnnn2Cc2ccccc2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H40N6O4/c1-47-38(46)42-36(35(29-16-7-3-8-17-29)30-18-9-4-10-19-30)37(45)41-32-20-12-11-15-28(32)21-22-31-23-39-33(26-48-31)34-24-40-43-44(34)25-27-13-5-2-6-14-27/h2-20,24,31,33,35-36,39H,21-23,25-26H2,1H3,(H,41,45)(H,42,46)
InChIKeyGNFKLVBRLBIHIL-UHFFFAOYSA-N
MW644.78 g/mol
LogP5.48
Rot. Bonds12

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

methyl N-[1-[2-[2-[5-(3-benzyltriazol-4-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 123878811) has the molecular formula C38H40N6O4 and a molecular weight of 644.78 g/mol. Its IUPAC name is methyl N-[1-[2-[2-[5-(3-benzyltriazol-4-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[2-[5-(3-benzyltriazol-4-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID123878811
Molecular FormulaC38H40N6O4
Molecular Weight644.78 g/mol
Exact Mass644.31
IUPAC Namemethyl N-[1-[2-[2-[5-(3-benzyltriazol-4-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1ccccc1CCC1CNC(c2cnnn2Cc2ccccc2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H40N6O4/c1-47-38(46)42-36(35(29-16-7-3-8-17-29)30-18-9-4-10-19-30)37(45)41-32-20-12-11-15-28(32)21-22-31-23-39-33(26-48-31)34-24-40-43-44(34)25-27-13-5-2-6-14-27/h2-20,24,31,33,35-36,39H,21-23,25-26H2,1H3,(H,41,45)(H,42,46)
InChIKeyGNFKLVBRLBIHIL-UHFFFAOYSA-N
XLogP5.48
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[2-[5-(3-benzyltriazol-4-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[2-[5-(3-benzyltriazol-4-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 123878811) is methyl N-[1-[2-[2-[5-(3-benzyltriazol-4-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-[5-(3-benzyltriazol-4-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[2-[5-(3-benzyltriazol-4-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)NC(C(=O)Nc1ccccc1CCC1CNC(c2cnnn2Cc2ccccc2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[1-[2-[2-[5-(3-benzyltriazol-4-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is GNFKLVBRLBIHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6O4/c1-47-38(46)42-36(35(29-16-7-3-8-17-29)30-18-9-4-10-19-30)37(45)41-32-20-12-11-15-28(32)21-22-31-23-39-33(26-48-31)34-24-40-43-44(34)25-27-13-5-2-6-14-27/h2-20,24,31,33,35-36,39H,21-23,25-26H2,1H3,(H,41,45)(H,42,46).
What are the key properties of methyl N-[1-[2-[2-[5-(3-benzyltriazol-4-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[1-[2-[2-[5-(3-benzyltriazol-4-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 644.78 g/mol, XLogP of 5.48, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[2-[5-(3-benzyltriazol-4-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 123878811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).