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

C30H31F6N5O4 — CID 127044852

IUPAC[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)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)c1cccc(F)c1
InChIInChI=1S/C30H31F6N5O4/c31-19-6-4-17(5-7-19)26(18-2-1-3-20(32)10-18)27(37)28(42)41-25-13-38-12-24(33)23(25)9-8-22-11-39-21(14-44-22)15-45-29(43)40-16-30(34,35)36/h1-7,10,12-13,21-22,26-27,39H,8-9,11,14-16,37H2,(H,40,43)(H,41,42)/t21-,22+,26-,27-/m0/s1
InChIKeyAOQCYGJNZZJEEH-ZKBLBJRCSA-N
MW639.60 g/mol
LogP4.17
Rot. Bonds11

About [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)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-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 127044852) has the molecular formula C30H31F6N5O4 and a molecular weight of 639.60 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)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-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID127044852
Molecular FormulaC30H31F6N5O4
Molecular Weight639.60 g/mol
Exact Mass639.23
IUPAC Name[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)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)c1cccc(F)c1
InChIInChI=1S/C30H31F6N5O4/c31-19-6-4-17(5-7-19)26(18-2-1-3-20(32)10-18)27(37)28(42)41-25-13-38-12-24(33)23(25)9-8-22-11-39-21(14-44-22)15-45-29(43)40-16-30(34,35)36/h1-7,10,12-13,21-22,26-27,39H,8-9,11,14-16,37H2,(H,40,43)(H,41,42)/t21-,22+,26-,27-/m0/s1
InChIKeyAOQCYGJNZZJEEH-ZKBLBJRCSA-N
XLogP4.17
TPSA127.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.60
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)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-(3-fluorophenyl)-3-(4-fluorophenyl)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-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 127044852) is [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)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-(3-fluorophenyl)-3-(4-fluorophenyl)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-(3-fluorophenyl)-3-(4-fluorophenyl)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)c1cccc(F)c1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is AOQCYGJNZZJEEH-ZKBLBJRCSA-N. The full InChI is InChI=1S/C30H31F6N5O4/c31-19-6-4-17(5-7-19)26(18-2-1-3-20(32)10-18)27(37)28(42)41-25-13-38-12-24(33)23(25)9-8-22-11-39-21(14-44-22)15-45-29(43)40-16-30(34,35)36/h1-7,10,12-13,21-22,26-27,39H,8-9,11,14-16,37H2,(H,40,43)(H,41,42)/t21-,22+,26-,27-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)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-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 639.60 g/mol, XLogP of 4.17, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 127044852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).