[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate

C37H39F3N4O5 — CID 73438233

IUPAC[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate
SMILESN[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCCOc2ccccc2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C37H39F3N4O5/c38-26-13-9-24(10-14-26)34(25-11-15-27(39)16-12-25)35(41)36(45)44-33-8-4-7-32(40)31(33)18-17-30-21-43-28(22-48-30)23-49-37(46)42-19-20-47-29-5-2-1-3-6-29/h1-16,28,30,34-35,43H,17-23,41H2,(H,42,46)(H,44,45)/t28-,30+,35-/m0/s1
InChIKeyCKNBNZOXFXCDAC-MZCBYVGMSA-N
MW676.74 g/mol
LogP5.30
Rot. Bonds14

About [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate

[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate (PubChem CID 73438233) has the molecular formula C37H39F3N4O5 and a molecular weight of 676.74 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate
PubChem CID73438233
Molecular FormulaC37H39F3N4O5
Molecular Weight676.74 g/mol
Exact Mass676.29
IUPAC Name[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate
SMILESN[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCCOc2ccccc2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C37H39F3N4O5/c38-26-13-9-24(10-14-26)34(25-11-15-27(39)16-12-25)35(41)36(45)44-33-8-4-7-32(40)31(33)18-17-30-21-43-28(22-48-30)23-49-37(46)42-19-20-47-29-5-2-1-3-6-29/h1-16,28,30,34-35,43H,17-23,41H2,(H,42,46)(H,44,45)/t28-,30+,35-/m0/s1
InChIKeyCKNBNZOXFXCDAC-MZCBYVGMSA-N
XLogP5.30
TPSA123.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.74
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate (CID 73438233) is [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate is N[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCCOc2ccccc2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate?
The InChIKey is CKNBNZOXFXCDAC-MZCBYVGMSA-N. The full InChI is InChI=1S/C37H39F3N4O5/c38-26-13-9-24(10-14-26)34(25-11-15-27(39)16-12-25)35(41)36(45)44-33-8-4-7-32(40)31(33)18-17-30-21-43-28(22-48-30)23-49-37(46)42-19-20-47-29-5-2-1-3-6-29/h1-16,28,30,34-35,43H,17-23,41H2,(H,42,46)(H,44,45)/t28-,30+,35-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate?
[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate has a molecular weight of 676.74 g/mol, XLogP of 5.30, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2-phenoxyethyl)carbamate is sourced from PubChem (CID 73438233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).