tert-butyl (2R,5R)-5-(1-benzyltetrazol-5-yl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate

C42H47N7O6 — CID 140746429

IUPACtert-butyl (2R,5R)-5-(1-benzyltetrazol-5-yl)-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](c2nnnn2Cc2ccccc2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H47N7O6/c1-42(2,3)55-41(52)48-27-33(54-28-35(48)38-45-46-47-49(38)26-29-16-8-5-9-17-29)25-24-30-18-14-15-23-34(30)43-39(50)37(44-40(51)53-4)36(31-19-10-6-11-20-31)32-21-12-7-13-22-32/h5-23,33,35-37H,24-28H2,1-4H3,(H,43,50)(H,44,51)/t33-,35+,37+/m1/s1
InChIKeyCJBXWMXMKBABHV-JGNAJVFASA-N
MW745.88 g/mol
LogP6.53
Rot. Bonds12

About tert-butyl (2R,5R)-5-(1-benzyltetrazol-5-yl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate

tert-butyl (2R,5R)-5-(1-benzyltetrazol-5-yl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate (PubChem CID 140746429) has the molecular formula C42H47N7O6 and a molecular weight of 745.88 g/mol. Its IUPAC name is tert-butyl (2R,5R)-5-(1-benzyltetrazol-5-yl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-5-(1-benzyltetrazol-5-yl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate
PubChem CID140746429
Molecular FormulaC42H47N7O6
Molecular Weight745.88 g/mol
Exact Mass745.36
IUPAC Nametert-butyl (2R,5R)-5-(1-benzyltetrazol-5-yl)-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](c2nnnn2Cc2ccccc2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H47N7O6/c1-42(2,3)55-41(52)48-27-33(54-28-35(48)38-45-46-47-49(38)26-29-16-8-5-9-17-29)25-24-30-18-14-15-23-34(30)43-39(50)37(44-40(51)53-4)36(31-19-10-6-11-20-31)32-21-12-7-13-22-32/h5-23,33,35-37H,24-28H2,1-4H3,(H,43,50)(H,44,51)/t33-,35+,37+/m1/s1
InChIKeyCJBXWMXMKBABHV-JGNAJVFASA-N
XLogP6.53
TPSA149.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.88
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2R,5R)-5-(1-benzyltetrazol-5-yl)-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-(1-benzyltetrazol-5-yl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-5-(1-benzyltetrazol-5-yl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate (CID 140746429) is tert-butyl (2R,5R)-5-(1-benzyltetrazol-5-yl)-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-(1-benzyltetrazol-5-yl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-5-(1-benzyltetrazol-5-yl)-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](c2nnnn2Cc2ccccc2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2R,5R)-5-(1-benzyltetrazol-5-yl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate?
The InChIKey is CJBXWMXMKBABHV-JGNAJVFASA-N. The full InChI is InChI=1S/C42H47N7O6/c1-42(2,3)55-41(52)48-27-33(54-28-35(48)38-45-46-47-49(38)26-29-16-8-5-9-17-29)25-24-30-18-14-15-23-34(30)43-39(50)37(44-40(51)53-4)36(31-19-10-6-11-20-31)32-21-12-7-13-22-32/h5-23,33,35-37H,24-28H2,1-4H3,(H,43,50)(H,44,51)/t33-,35+,37+/m1/s1.
What are the key properties of tert-butyl (2R,5R)-5-(1-benzyltetrazol-5-yl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate?
tert-butyl (2R,5R)-5-(1-benzyltetrazol-5-yl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate has a molecular weight of 745.88 g/mol, XLogP of 6.53, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-5-(1-benzyltetrazol-5-yl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate is sourced from PubChem (CID 140746429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).