[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C35H35F5N6O4 — CID 86578169

IUPAC[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESN[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@H](c1ccc(F)cc1)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C35H35F5N6O4/c36-25-9-7-23(8-10-25)31(22-5-3-21(4-6-22)24-2-1-13-42-14-24)32(41)33(47)46-30-17-43-16-29(37)28(30)12-11-27-15-44-26(18-49-27)19-50-34(48)45-20-35(38,39)40/h1-10,13-14,16-17,26-27,31-32,44H,11-12,15,18-20,41H2,(H,45,48)(H,46,47)/t26-,27+,31-,32-/m0/s1
InChIKeyFZKNASIQSQXDEG-PDPQZYGGSA-N
MW698.69 g/mol
LogP5.10
Rot. Bonds12

About [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 86578169) has the molecular formula C35H35F5N6O4 and a molecular weight of 698.69 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID86578169
Molecular FormulaC35H35F5N6O4
Molecular Weight698.69 g/mol
Exact Mass698.26
IUPAC Name[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESN[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@H](c1ccc(F)cc1)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C35H35F5N6O4/c36-25-9-7-23(8-10-25)31(22-5-3-21(4-6-22)24-2-1-13-42-14-24)32(41)33(47)46-30-17-43-16-29(37)28(30)12-11-27-15-44-26(18-49-27)19-50-34(48)45-20-35(38,39)40/h1-10,13-14,16-17,26-27,31-32,44H,11-12,15,18-20,41H2,(H,45,48)(H,46,47)/t26-,27+,31-,32-/m0/s1
InChIKeyFZKNASIQSQXDEG-PDPQZYGGSA-N
XLogP5.10
TPSA140.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.69
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]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-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 86578169) is [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@H](c1ccc(F)cc1)c1ccc(-c2cccnc2)cc1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is FZKNASIQSQXDEG-PDPQZYGGSA-N. The full InChI is InChI=1S/C35H35F5N6O4/c36-25-9-7-23(8-10-25)31(22-5-3-21(4-6-22)24-2-1-13-42-14-24)32(41)33(47)46-30-17-43-16-29(37)28(30)12-11-27-15-44-26(18-49-27)19-50-34(48)45-20-35(38,39)40/h1-10,13-14,16-17,26-27,31-32,44H,11-12,15,18-20,41H2,(H,45,48)(H,46,47)/t26-,27+,31-,32-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 698.69 g/mol, XLogP of 5.10, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-(4-pyridin-3-ylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 86578169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).