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

C32H34F6N4O4 — CID 90279351

IUPAC[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-(trifluoromethyl)phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESN[C@H](C(=O)Nc1cccc(C(F)(F)F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H34F6N4O4/c33-31(34,35)19-41-30(44)46-18-22-17-45-23(16-40-22)14-15-24-25(32(36,37)38)12-7-13-26(24)42-29(43)28(39)27(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,22-23,27-28,40H,14-19,39H2,(H,41,44)(H,42,43)/t22-,23+,28-/m0/s1
InChIKeyPQQMDYJOAJZQGN-JWZKTCGFSA-N
MW652.64 g/mol
LogP5.38
Rot. Bonds11

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

[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-(trifluoromethyl)phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 90279351) has the molecular formula C32H34F6N4O4 and a molecular weight of 652.64 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID90279351
Molecular FormulaC32H34F6N4O4
Molecular Weight652.64 g/mol
Exact Mass652.25
IUPAC Name[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-(trifluoromethyl)phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESN[C@H](C(=O)Nc1cccc(C(F)(F)F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H34F6N4O4/c33-31(34,35)19-41-30(44)46-18-22-17-45-23(16-40-22)14-15-24-25(32(36,37)38)12-7-13-26(24)42-29(43)28(39)27(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,22-23,27-28,40H,14-19,39H2,(H,41,44)(H,42,43)/t22-,23+,28-/m0/s1
InChIKeyPQQMDYJOAJZQGN-JWZKTCGFSA-N
XLogP5.38
TPSA114.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.64
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 90279351) is [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is N[C@H](C(=O)Nc1cccc(C(F)(F)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-(trifluoromethyl)phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is PQQMDYJOAJZQGN-JWZKTCGFSA-N. The full InChI is InChI=1S/C32H34F6N4O4/c33-31(34,35)19-41-30(44)46-18-22-17-45-23(16-40-22)14-15-24-25(32(36,37)38)12-7-13-26(24)42-29(43)28(39)27(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,22-23,27-28,40H,14-19,39H2,(H,41,44)(H,42,43)/t22-,23+,28-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-(trifluoromethyl)phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-(trifluoromethyl)phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 652.64 g/mol, XLogP of 5.38, 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-(trifluoromethyl)phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 90279351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).