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

C42H46N4O6 — CID 140746415

IUPACtert-butyl (2R,5R)-5-(1H-indol-2-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](c2cc3ccccc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H46N4O6/c1-42(2,3)52-41(49)46-26-32(51-27-36(46)35-25-31-20-12-14-22-34(31)43-35)24-23-28-15-11-13-21-33(28)44-39(47)38(45-40(48)50-4)37(29-16-7-5-8-17-29)30-18-9-6-10-19-30/h5-22,25,32,36-38,43H,23-24,26-27H2,1-4H3,(H,44,47)(H,45,48)/t32-,36+,38+/m1/s1
InChIKeyHMKHWGSXFMVFBD-AQMGKWKNSA-N
MW702.85 g/mol
LogP7.97
Rot. Bonds10

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

tert-butyl (2R,5R)-5-(1H-indol-2-yl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate (PubChem CID 140746415) has the molecular formula C42H46N4O6 and a molecular weight of 702.85 g/mol. Its IUPAC name is tert-butyl (2R,5R)-5-(1H-indol-2-yl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-5-(1H-indol-2-yl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate
PubChem CID140746415
Molecular FormulaC42H46N4O6
Molecular Weight702.85 g/mol
Exact Mass702.34
IUPAC Nametert-butyl (2R,5R)-5-(1H-indol-2-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](c2cc3ccccc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H46N4O6/c1-42(2,3)52-41(49)46-26-32(51-27-36(46)35-25-31-20-12-14-22-34(31)43-35)24-23-28-15-11-13-21-33(28)44-39(47)38(45-40(48)50-4)37(29-16-7-5-8-17-29)30-18-9-6-10-19-30/h5-22,25,32,36-38,43H,23-24,26-27H2,1-4H3,(H,44,47)(H,45,48)/t32-,36+,38+/m1/s1
InChIKeyHMKHWGSXFMVFBD-AQMGKWKNSA-N
XLogP7.97
TPSA121.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.85
LogP ≤ 57.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-5-(1H-indol-2-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-(1H-indol-2-yl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate (CID 140746415) is tert-butyl (2R,5R)-5-(1H-indol-2-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-(1H-indol-2-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-(1H-indol-2-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](c2cc3ccccc3[nH]2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2R,5R)-5-(1H-indol-2-yl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate?
The InChIKey is HMKHWGSXFMVFBD-AQMGKWKNSA-N. The full InChI is InChI=1S/C42H46N4O6/c1-42(2,3)52-41(49)46-26-32(51-27-36(46)35-25-31-20-12-14-22-34(31)43-35)24-23-28-15-11-13-21-33(28)44-39(47)38(45-40(48)50-4)37(29-16-7-5-8-17-29)30-18-9-6-10-19-30/h5-22,25,32,36-38,43H,23-24,26-27H2,1-4H3,(H,44,47)(H,45,48)/t32-,36+,38+/m1/s1.
What are the key properties of tert-butyl (2R,5R)-5-(1H-indol-2-yl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate?
tert-butyl (2R,5R)-5-(1H-indol-2-yl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate has a molecular weight of 702.85 g/mol, XLogP of 7.97, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-5-(1H-indol-2-yl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate is sourced from PubChem (CID 140746415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).