methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-[(1H-indole-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C39H41N5O5 — CID 86578229

IUPACmethyl N-[(2S)-1-[2-[2-[(2R,5R)-5-[(1H-indole-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](CNC(=O)c2cc3ccccc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H41N5O5/c1-48-39(47)44-36(35(27-13-4-2-5-14-27)28-15-6-3-7-16-28)38(46)43-32-18-10-8-12-26(32)20-21-31-24-40-30(25-49-31)23-41-37(45)34-22-29-17-9-11-19-33(29)42-34/h2-19,22,30-31,35-36,40,42H,20-21,23-25H2,1H3,(H,41,45)(H,43,46)(H,44,47)/t30-,31-,36+/m1/s1
InChIKeyWCAMUFAPMKPJEG-OQFWUBAYSA-N
MW659.79 g/mol
LogP5.38
Rot. Bonds12

About methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-[(1H-indole-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-[(1H-indole-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 86578229) has the molecular formula C39H41N5O5 and a molecular weight of 659.79 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-[(1H-indole-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[2-[(2R,5R)-5-[(1H-indole-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID86578229
Molecular FormulaC39H41N5O5
Molecular Weight659.79 g/mol
Exact Mass659.31
IUPAC Namemethyl N-[(2S)-1-[2-[2-[(2R,5R)-5-[(1H-indole-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](CNC(=O)c2cc3ccccc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H41N5O5/c1-48-39(47)44-36(35(27-13-4-2-5-14-27)28-15-6-3-7-16-28)38(46)43-32-18-10-8-12-26(32)20-21-31-24-40-30(25-49-31)23-41-37(45)34-22-29-17-9-11-19-33(29)42-34/h2-19,22,30-31,35-36,40,42H,20-21,23-25H2,1H3,(H,41,45)(H,43,46)(H,44,47)/t30-,31-,36+/m1/s1
InChIKeyWCAMUFAPMKPJEG-OQFWUBAYSA-N
XLogP5.38
TPSA133.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 55.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-[(1H-indole-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-[(1H-indole-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-[(1H-indole-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 86578229) is methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-[(1H-indole-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-[(1H-indole-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-[(1H-indole-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](CNC(=O)c2cc3ccccc3[nH]2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-[(1H-indole-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is WCAMUFAPMKPJEG-OQFWUBAYSA-N. The full InChI is InChI=1S/C39H41N5O5/c1-48-39(47)44-36(35(27-13-4-2-5-14-27)28-15-6-3-7-16-28)38(46)43-32-18-10-8-12-26(32)20-21-31-24-40-30(25-49-31)23-41-37(45)34-22-29-17-9-11-19-33(29)42-34/h2-19,22,30-31,35-36,40,42H,20-21,23-25H2,1H3,(H,41,45)(H,43,46)(H,44,47)/t30-,31-,36+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-[(1H-indole-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-[(1H-indole-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 659.79 g/mol, XLogP of 5.38, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-[(1H-indole-2-carbonylamino)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 86578229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).