[(3S,6R)-6-[2-[2-[[(2S,3R)-2-amino-3-(4-phenoxyphenyl)-3-phenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C37H38F4N4O5 — CID 86578171

IUPAC[(3S,6R)-6-[2-[2-[[(2S,3R)-2-amino-3-(4-phenoxyphenyl)-3-phenylpropanoyl]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@H](c1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C37H38F4N4O5/c38-31-12-7-13-32(30(31)19-18-29-20-43-26(21-48-29)22-49-36(47)44-23-37(39,40)41)45-35(46)34(42)33(24-8-3-1-4-9-24)25-14-16-28(17-15-25)50-27-10-5-2-6-11-27/h1-17,26,29,33-34,43H,18-23,42H2,(H,44,47)(H,45,46)/t26-,29+,33+,34-/m0/s1
InChIKeyYINPSMUQUXYZNN-GGVCPTBUSA-N
MW694.73 g/mol
LogP6.29
Rot. Bonds13

About [(3S,6R)-6-[2-[2-[[(2S,3R)-2-amino-3-(4-phenoxyphenyl)-3-phenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(3S,6R)-6-[2-[2-[[(2S,3R)-2-amino-3-(4-phenoxyphenyl)-3-phenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 86578171) has the molecular formula C37H38F4N4O5 and a molecular weight of 694.73 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[[(2S,3R)-2-amino-3-(4-phenoxyphenyl)-3-phenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[2-[[(2S,3R)-2-amino-3-(4-phenoxyphenyl)-3-phenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID86578171
Molecular FormulaC37H38F4N4O5
Molecular Weight694.73 g/mol
Exact Mass694.28
IUPAC Name[(3S,6R)-6-[2-[2-[[(2S,3R)-2-amino-3-(4-phenoxyphenyl)-3-phenylpropanoyl]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@H](c1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C37H38F4N4O5/c38-31-12-7-13-32(30(31)19-18-29-20-43-26(21-48-29)22-49-36(47)44-23-37(39,40)41)45-35(46)34(42)33(24-8-3-1-4-9-24)25-14-16-28(17-15-25)50-27-10-5-2-6-11-27/h1-17,26,29,33-34,43H,18-23,42H2,(H,44,47)(H,45,46)/t26-,29+,33+,34-/m0/s1
InChIKeyYINPSMUQUXYZNN-GGVCPTBUSA-N
XLogP6.29
TPSA123.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.73
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-[[(2S,3R)-2-amino-3-(4-phenoxyphenyl)-3-phenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[2-[[(2S,3R)-2-amino-3-(4-phenoxyphenyl)-3-phenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 86578171) is [(3S,6R)-6-[2-[2-[[(2S,3R)-2-amino-3-(4-phenoxyphenyl)-3-phenylpropanoyl]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,3R)-2-amino-3-(4-phenoxyphenyl)-3-phenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[2-[[(2S,3R)-2-amino-3-(4-phenoxyphenyl)-3-phenylpropanoyl]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@H](c1ccccc1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [(3S,6R)-6-[2-[2-[[(2S,3R)-2-amino-3-(4-phenoxyphenyl)-3-phenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is YINPSMUQUXYZNN-GGVCPTBUSA-N. The full InChI is InChI=1S/C37H38F4N4O5/c38-31-12-7-13-32(30(31)19-18-29-20-43-26(21-48-29)22-49-36(47)44-23-37(39,40)41)45-35(46)34(42)33(24-8-3-1-4-9-24)25-14-16-28(17-15-25)50-27-10-5-2-6-11-27/h1-17,26,29,33-34,43H,18-23,42H2,(H,44,47)(H,45,46)/t26-,29+,33+,34-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[2-[[(2S,3R)-2-amino-3-(4-phenoxyphenyl)-3-phenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-[2-[[(2S,3R)-2-amino-3-(4-phenoxyphenyl)-3-phenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 694.73 g/mol, XLogP of 6.29, 13 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,3R)-2-amino-3-(4-phenoxyphenyl)-3-phenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 86578171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).