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

C37H37F5N4O5 — CID 86578205

IUPAC[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-phenoxyphenyl)propanoyl]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](c1ccc(F)cc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C37H37F5N4O5/c38-25-13-9-23(10-14-25)33(24-11-15-28(16-12-24)51-27-5-2-1-3-6-27)34(43)35(47)46-32-8-4-7-31(39)30(32)18-17-29-19-44-26(20-49-29)21-50-36(48)45-22-37(40,41)42/h1-16,26,29,33-34,44H,17-22,43H2,(H,45,48)(H,46,47)/t26-,29+,33+,34-/m0/s1
InChIKeyCGTRZBMCEXCRHK-GGVCPTBUSA-N
MW712.72 g/mol
LogP6.43
Rot. Bonds13

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

[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-phenoxyphenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 86578205) has the molecular formula C37H37F5N4O5 and a molecular weight of 712.72 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-phenoxyphenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-phenoxyphenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID86578205
Molecular FormulaC37H37F5N4O5
Molecular Weight712.72 g/mol
Exact Mass712.27
IUPAC Name[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-phenoxyphenyl)propanoyl]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](c1ccc(F)cc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C37H37F5N4O5/c38-25-13-9-23(10-14-25)33(24-11-15-28(16-12-24)51-27-5-2-1-3-6-27)34(43)35(47)46-32-8-4-7-31(39)30(32)18-17-29-19-44-26(20-49-29)21-50-36(48)45-22-37(40,41)42/h1-16,26,29,33-34,44H,17-22,43H2,(H,45,48)(H,46,47)/t26-,29+,33+,34-/m0/s1
InChIKeyCGTRZBMCEXCRHK-GGVCPTBUSA-N
XLogP6.43
TPSA123.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.72
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-phenoxyphenyl)propanoyl]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,3S)-2-amino-3-(4-fluorophenyl)-3-(4-phenoxyphenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-phenoxyphenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 86578205) is [(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-phenoxyphenyl)propanoyl]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,3S)-2-amino-3-(4-fluorophenyl)-3-(4-phenoxyphenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-phenoxyphenyl)propanoyl]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](c1ccc(F)cc1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-phenoxyphenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is CGTRZBMCEXCRHK-GGVCPTBUSA-N. The full InChI is InChI=1S/C37H37F5N4O5/c38-25-13-9-23(10-14-25)33(24-11-15-28(16-12-24)51-27-5-2-1-3-6-27)34(43)35(47)46-32-8-4-7-31(39)30(32)18-17-29-19-44-26(20-49-29)21-50-36(48)45-22-37(40,41)42/h1-16,26,29,33-34,44H,17-22,43H2,(H,45,48)(H,46,47)/t26-,29+,33+,34-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-phenoxyphenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-phenoxyphenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 712.72 g/mol, XLogP of 6.43, 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,3S)-2-amino-3-(4-fluorophenyl)-3-(4-phenoxyphenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 86578205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).