[(2S)-1-[2-[2-[(2R,5R)-5-[2-[2-[(2-methoxyacetyl)amino]phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid

C39H44N4O6 — CID 122613691

IUPAC[(2S)-1-[2-[2-[(2R,5R)-5-[2-[2-[(2-methoxyacetyl)amino]phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
SMILESCOCC(=O)Nc1ccccc1CC[C@@H]1CO[C@H](CCc2ccccc2NC(=O)[C@@H](NC(=O)O)C(c2ccccc2)c2ccccc2)CN1
InChIInChI=1S/C39H44N4O6/c1-48-26-35(44)41-33-18-10-8-12-27(33)20-22-31-25-49-32(24-40-31)23-21-28-13-9-11-19-34(28)42-38(45)37(43-39(46)47)36(29-14-4-2-5-15-29)30-16-6-3-7-17-30/h2-19,31-32,36-37,40,43H,20-26H2,1H3,(H,41,44)(H,42,45)(H,46,47)/t31-,32-,37+/m1/s1
InChIKeyQHFAGVIXQQYMSG-ONKBIGTDSA-N
MW664.80 g/mol
LogP5.60
Rot. Bonds15

About [(2S)-1-[2-[2-[(2R,5R)-5-[2-[2-[(2-methoxyacetyl)amino]phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid

[(2S)-1-[2-[2-[(2R,5R)-5-[2-[2-[(2-methoxyacetyl)amino]phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid (PubChem CID 122613691) has the molecular formula C39H44N4O6 and a molecular weight of 664.80 g/mol. Its IUPAC name is [(2S)-1-[2-[2-[(2R,5R)-5-[2-[2-[(2-methoxyacetyl)amino]phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[2-[2-[(2R,5R)-5-[2-[2-[(2-methoxyacetyl)amino]phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
PubChem CID122613691
Molecular FormulaC39H44N4O6
Molecular Weight664.80 g/mol
Exact Mass664.33
IUPAC Name[(2S)-1-[2-[2-[(2R,5R)-5-[2-[2-[(2-methoxyacetyl)amino]phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
SMILESCOCC(=O)Nc1ccccc1CC[C@@H]1CO[C@H](CCc2ccccc2NC(=O)[C@@H](NC(=O)O)C(c2ccccc2)c2ccccc2)CN1
InChIInChI=1S/C39H44N4O6/c1-48-26-35(44)41-33-18-10-8-12-27(33)20-22-31-25-49-32(24-40-31)23-21-28-13-9-11-19-34(28)42-38(45)37(43-39(46)47)36(29-14-4-2-5-15-29)30-16-6-3-7-17-30/h2-19,31-32,36-37,40,43H,20-26H2,1H3,(H,41,44)(H,42,45)(H,46,47)/t31-,32-,37+/m1/s1
InChIKeyQHFAGVIXQQYMSG-ONKBIGTDSA-N
XLogP5.60
TPSA138.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.80
LogP ≤ 55.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[2-[(2R,5R)-5-[2-[2-[(2-methoxyacetyl)amino]phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[2-[2-[(2R,5R)-5-[2-[2-[(2-methoxyacetyl)amino]phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid (CID 122613691) is [(2S)-1-[2-[2-[(2R,5R)-5-[2-[2-[(2-methoxyacetyl)amino]phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[2-[2-[(2R,5R)-5-[2-[2-[(2-methoxyacetyl)amino]phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[2-[2-[(2R,5R)-5-[2-[2-[(2-methoxyacetyl)amino]phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid is COCC(=O)Nc1ccccc1CC[C@@H]1CO[C@H](CCc2ccccc2NC(=O)[C@@H](NC(=O)O)C(c2ccccc2)c2ccccc2)CN1.
What is the InChIKey of [(2S)-1-[2-[2-[(2R,5R)-5-[2-[2-[(2-methoxyacetyl)amino]phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?
The InChIKey is QHFAGVIXQQYMSG-ONKBIGTDSA-N. The full InChI is InChI=1S/C39H44N4O6/c1-48-26-35(44)41-33-18-10-8-12-27(33)20-22-31-25-49-32(24-40-31)23-21-28-13-9-11-19-34(28)42-38(45)37(43-39(46)47)36(29-14-4-2-5-15-29)30-16-6-3-7-17-30/h2-19,31-32,36-37,40,43H,20-26H2,1H3,(H,41,44)(H,42,45)(H,46,47)/t31-,32-,37+/m1/s1.
What are the key properties of [(2S)-1-[2-[2-[(2R,5R)-5-[2-[2-[(2-methoxyacetyl)amino]phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?
[(2S)-1-[2-[2-[(2R,5R)-5-[2-[2-[(2-methoxyacetyl)amino]phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid has a molecular weight of 664.80 g/mol, XLogP of 5.60, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[2-[(2R,5R)-5-[2-[2-[(2-methoxyacetyl)amino]phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 122613691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).