[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C31H34F4N4O4 — CID 127045310

IUPAC[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESN[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H34F4N4O4/c32-25-12-7-13-26(39-29(40)28(36)27(20-8-3-1-4-9-20)21-10-5-2-6-11-21)24(25)15-14-23-16-37-22(17-42-23)18-43-30(41)38-19-31(33,34)35/h1-13,22-23,27-28,37H,14-19,36H2,(H,38,41)(H,39,40)/t22-,23+,28-/m0/s1
InChIKeyLQANTSXWUVNUGR-JWZKTCGFSA-N
MW602.63 g/mol
LogP4.50
Rot. Bonds11

About [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 127045310) has the molecular formula C31H34F4N4O4 and a molecular weight of 602.63 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID127045310
Molecular FormulaC31H34F4N4O4
Molecular Weight602.63 g/mol
Exact Mass602.25
IUPAC Name[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESN[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H34F4N4O4/c32-25-12-7-13-26(39-29(40)28(36)27(20-8-3-1-4-9-20)21-10-5-2-6-11-21)24(25)15-14-23-16-37-22(17-42-23)18-43-30(41)38-19-31(33,34)35/h1-13,22-23,27-28,37H,14-19,36H2,(H,38,41)(H,39,40)/t22-,23+,28-/m0/s1
InChIKeyLQANTSXWUVNUGR-JWZKTCGFSA-N
XLogP4.50
TPSA114.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.63
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 127045310) is [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is N[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is LQANTSXWUVNUGR-JWZKTCGFSA-N. The full InChI is InChI=1S/C31H34F4N4O4/c32-25-12-7-13-26(39-29(40)28(36)27(20-8-3-1-4-9-20)21-10-5-2-6-11-21)24(25)15-14-23-16-37-22(17-42-23)18-43-30(41)38-19-31(33,34)35/h1-13,22-23,27-28,37H,14-19,36H2,(H,38,41)(H,39,40)/t22-,23+,28-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 602.63 g/mol, XLogP of 4.50, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 127045310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).