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

C31H36N4O6 — CID 127045308

IUPACmethyl N-[(2S)-1-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)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](COC(N)=O)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N4O6/c1-39-31(38)35-28(27(22-11-4-2-5-12-22)23-13-6-3-7-14-23)29(36)34-26-15-9-8-10-21(26)16-17-25-18-33-24(19-40-25)20-41-30(32)37/h2-15,24-25,27-28,33H,16-20H2,1H3,(H2,32,37)(H,34,36)(H,35,38)/t24-,25+,28-/m0/s1
InChIKeyLVZXFOGLYILNFL-OARDWFSCSA-N
MW560.65 g/mol
LogP3.57
Rot. Bonds11

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

methyl N-[(2S)-1-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 127045308) has the molecular formula C31H36N4O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID127045308
Molecular FormulaC31H36N4O6
Molecular Weight560.65 g/mol
Exact Mass560.26
IUPAC Namemethyl N-[(2S)-1-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)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](COC(N)=O)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N4O6/c1-39-31(38)35-28(27(22-11-4-2-5-12-22)23-13-6-3-7-14-23)29(36)34-26-15-9-8-10-21(26)16-17-25-18-33-24(19-40-25)20-41-30(32)37/h2-15,24-25,27-28,33H,16-20H2,1H3,(H2,32,37)(H,34,36)(H,35,38)/t24-,25+,28-/m0/s1
InChIKeyLVZXFOGLYILNFL-OARDWFSCSA-N
XLogP3.57
TPSA141.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)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,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 127045308) is methyl N-[(2S)-1-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)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,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)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](COC(N)=O)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is LVZXFOGLYILNFL-OARDWFSCSA-N. The full InChI is InChI=1S/C31H36N4O6/c1-39-31(38)35-28(27(22-11-4-2-5-12-22)23-13-6-3-7-14-23)29(36)34-26-15-9-8-10-21(26)16-17-25-18-33-24(19-40-25)20-41-30(32)37/h2-15,24-25,27-28,33H,16-20H2,1H3,(H2,32,37)(H,34,36)(H,35,38)/t24-,25+,28-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 560.65 g/mol, XLogP of 3.57, 11 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,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 127045308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).