tert-butyl (2R,5R)-5-(azidomethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate

C35H42N6O6 — CID 86726323

IUPACtert-butyl (2R,5R)-5-(azidomethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](CN=[N+]=[N-])CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H42N6O6/c1-35(2,3)47-34(44)41-22-28(46-23-27(41)21-37-40-36)20-19-24-13-11-12-18-29(24)38-32(42)31(39-33(43)45-4)30(25-14-7-5-8-15-25)26-16-9-6-10-17-26/h5-18,27-28,30-31H,19-23H2,1-4H3,(H,38,42)(H,39,43)/t27-,28-,31+/m1/s1
InChIKeyOCKLQKSRSXHHBT-WUNLWTINSA-N
MW642.76 g/mol
LogP6.43
Rot. Bonds11

About tert-butyl (2R,5R)-5-(azidomethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate

tert-butyl (2R,5R)-5-(azidomethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate (PubChem CID 86726323) has the molecular formula C35H42N6O6 and a molecular weight of 642.76 g/mol. Its IUPAC name is tert-butyl (2R,5R)-5-(azidomethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-5-(azidomethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate
PubChem CID86726323
Molecular FormulaC35H42N6O6
Molecular Weight642.76 g/mol
Exact Mass642.32
IUPAC Nametert-butyl (2R,5R)-5-(azidomethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](CN=[N+]=[N-])CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H42N6O6/c1-35(2,3)47-34(44)41-22-28(46-23-27(41)21-37-40-36)20-19-24-13-11-12-18-29(24)38-32(42)31(39-33(43)45-4)30(25-14-7-5-8-15-25)26-16-9-6-10-17-26/h5-18,27-28,30-31H,19-23H2,1-4H3,(H,38,42)(H,39,43)/t27-,28-,31+/m1/s1
InChIKeyOCKLQKSRSXHHBT-WUNLWTINSA-N
XLogP6.43
TPSA154.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze tert-butyl (2R,5R)-5-(azidomethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate 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 tert-butyl (2R,5R)-5-(azidomethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-5-(azidomethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate (CID 86726323) is tert-butyl (2R,5R)-5-(azidomethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-5-(azidomethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-5-(azidomethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](CN=[N+]=[N-])CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2R,5R)-5-(azidomethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate?
The InChIKey is OCKLQKSRSXHHBT-WUNLWTINSA-N. The full InChI is InChI=1S/C35H42N6O6/c1-35(2,3)47-34(44)41-22-28(46-23-27(41)21-37-40-36)20-19-24-13-11-12-18-29(24)38-32(42)31(39-33(43)45-4)30(25-14-7-5-8-15-25)26-16-9-6-10-17-26/h5-18,27-28,30-31H,19-23H2,1-4H3,(H,38,42)(H,39,43)/t27-,28-,31+/m1/s1.
What are the key properties of tert-butyl (2R,5R)-5-(azidomethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate?
tert-butyl (2R,5R)-5-(azidomethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate has a molecular weight of 642.76 g/mol, XLogP of 6.43, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-5-(azidomethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate is sourced from PubChem (CID 86726323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).