methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5S)-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate

C40H44N4O7 — CID 90279273

IUPACmethyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5S)-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate
SMILESCOC(=O)N(C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)c1ccccc1CC[C@@H]1CN[C@H](COC(=O)N[C@H]2c3ccccc3C[C@H]2O)CO1
InChIInChI=1S/C40H44N4O7/c1-49-40(48)44(38(46)36(41)35(27-13-4-2-5-14-27)28-15-6-3-7-16-28)33-19-11-9-12-26(33)20-21-31-23-42-30(24-50-31)25-51-39(47)43-37-32-18-10-8-17-29(32)22-34(37)45/h2-19,30-31,34-37,42,45H,20-25,41H2,1H3,(H,43,47)/t30-,31+,34+,36-,37-/m0/s1
InChIKeyVBCYCVWCNFLACQ-MQTTWZJUSA-N
MW692.81 g/mol
LogP4.62
Rot. Bonds11

About methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5S)-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate

methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5S)-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate (PubChem CID 90279273) has the molecular formula C40H44N4O7 and a molecular weight of 692.81 g/mol. Its IUPAC name is methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5S)-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5S)-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate
PubChem CID90279273
Molecular FormulaC40H44N4O7
Molecular Weight692.81 g/mol
Exact Mass692.32
IUPAC Namemethyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5S)-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate
SMILESCOC(=O)N(C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)c1ccccc1CC[C@@H]1CN[C@H](COC(=O)N[C@H]2c3ccccc3C[C@H]2O)CO1
InChIInChI=1S/C40H44N4O7/c1-49-40(48)44(38(46)36(41)35(27-13-4-2-5-14-27)28-15-6-3-7-16-28)33-19-11-9-12-26(33)20-21-31-23-42-30(24-50-31)25-51-39(47)43-37-32-18-10-8-17-29(32)22-34(37)45/h2-19,30-31,34-37,42,45H,20-25,41H2,1H3,(H,43,47)/t30-,31+,34+,36-,37-/m0/s1
InChIKeyVBCYCVWCNFLACQ-MQTTWZJUSA-N
XLogP4.62
TPSA152.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.81
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5S)-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5S)-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate?
The IUPAC name of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5S)-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate (CID 90279273) is methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5S)-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5S)-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate?
The canonical SMILES for methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5S)-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate is COC(=O)N(C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)c1ccccc1CC[C@@H]1CN[C@H](COC(=O)N[C@H]2c3ccccc3C[C@H]2O)CO1.
What is the InChIKey of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5S)-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate?
The InChIKey is VBCYCVWCNFLACQ-MQTTWZJUSA-N. The full InChI is InChI=1S/C40H44N4O7/c1-49-40(48)44(38(46)36(41)35(27-13-4-2-5-14-27)28-15-6-3-7-16-28)33-19-11-9-12-26(33)20-21-31-23-42-30(24-50-31)25-51-39(47)43-37-32-18-10-8-17-29(32)22-34(37)45/h2-19,30-31,34-37,42,45H,20-25,41H2,1H3,(H,43,47)/t30-,31+,34+,36-,37-/m0/s1.
What are the key properties of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5S)-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate?
methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5S)-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate has a molecular weight of 692.81 g/mol, XLogP of 4.62, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5S)-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate is sourced from PubChem (CID 90279273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).