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

C43H48N6O6 — CID 86726324

IUPACtert-butyl (2R,5R)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-5-[(4-phenyltriazol-1-yl)methyl]morpholine-4-carboxylate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](Cn2cc(-c3ccccc3)nn2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H48N6O6/c1-43(2,3)55-42(52)49-27-35(54-29-34(49)26-48-28-37(46-47-48)30-16-8-5-9-17-30)25-24-31-18-14-15-23-36(31)44-40(50)39(45-41(51)53-4)38(32-19-10-6-11-20-32)33-21-12-7-13-22-33/h5-23,28,34-35,38-39H,24-27,29H2,1-4H3,(H,44,50)(H,45,51)/t34-,35-,39+/m1/s1
InChIKeyWMAAKYRLMDTXGK-BDNRVITGSA-N
MW744.89 g/mol
LogP7.08
Rot. Bonds12

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

tert-butyl (2R,5R)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-5-[(4-phenyltriazol-1-yl)methyl]morpholine-4-carboxylate (PubChem CID 86726324) has the molecular formula C43H48N6O6 and a molecular weight of 744.89 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-5-[(4-phenyltriazol-1-yl)methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-5-[(4-phenyltriazol-1-yl)methyl]morpholine-4-carboxylate
PubChem CID86726324
Molecular FormulaC43H48N6O6
Molecular Weight744.89 g/mol
Exact Mass744.36
IUPAC Nametert-butyl (2R,5R)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-5-[(4-phenyltriazol-1-yl)methyl]morpholine-4-carboxylate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](Cn2cc(-c3ccccc3)nn2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H48N6O6/c1-43(2,3)55-42(52)49-27-35(54-29-34(49)26-48-28-37(46-47-48)30-16-8-5-9-17-30)25-24-31-18-14-15-23-36(31)44-40(50)39(45-41(51)53-4)38(32-19-10-6-11-20-32)33-21-12-7-13-22-33/h5-23,28,34-35,38-39H,24-27,29H2,1-4H3,(H,44,50)(H,45,51)/t34-,35-,39+/m1/s1
InChIKeyWMAAKYRLMDTXGK-BDNRVITGSA-N
XLogP7.08
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.89
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2R,5R)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-5-[(4-phenyltriazol-1-yl)methyl]morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-5-[(4-phenyltriazol-1-yl)methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-5-[(4-phenyltriazol-1-yl)methyl]morpholine-4-carboxylate (CID 86726324) is tert-butyl (2R,5R)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-5-[(4-phenyltriazol-1-yl)methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-5-[(4-phenyltriazol-1-yl)methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-5-[(4-phenyltriazol-1-yl)methyl]morpholine-4-carboxylate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](Cn2cc(-c3ccccc3)nn2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2R,5R)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-5-[(4-phenyltriazol-1-yl)methyl]morpholine-4-carboxylate?
The InChIKey is WMAAKYRLMDTXGK-BDNRVITGSA-N. The full InChI is InChI=1S/C43H48N6O6/c1-43(2,3)55-42(52)49-27-35(54-29-34(49)26-48-28-37(46-47-48)30-16-8-5-9-17-30)25-24-31-18-14-15-23-36(31)44-40(50)39(45-41(51)53-4)38(32-19-10-6-11-20-32)33-21-12-7-13-22-33/h5-23,28,34-35,38-39H,24-27,29H2,1-4H3,(H,44,50)(H,45,51)/t34-,35-,39+/m1/s1.
What are the key properties of tert-butyl (2R,5R)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-5-[(4-phenyltriazol-1-yl)methyl]morpholine-4-carboxylate?
tert-butyl (2R,5R)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-5-[(4-phenyltriazol-1-yl)methyl]morpholine-4-carboxylate has a molecular weight of 744.89 g/mol, XLogP of 7.08, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-5-[(4-phenyltriazol-1-yl)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 86726324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).