[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid

C28H31F4N5O4 — CID 122613747

IUPAC[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid
SMILESN[C@@H](Cc1cccc2ccccc12)C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@@H](CN(CC(F)(F)F)C(=O)O)CO1
InChIInChI=1S/C28H31F4N5O4/c29-23-12-34-13-25(36-26(38)24(33)10-18-6-3-5-17-4-1-2-7-21(17)18)22(23)9-8-20-11-35-19(15-41-20)14-37(27(39)40)16-28(30,31)32/h1-7,12-13,19-20,24,35H,8-11,14-16,33H2,(H,36,38)(H,39,40)/t19-,20+,24-/m0/s1
InChIKeyRXYXFYFDWLSZNM-ROKPMTFOSA-N
MW577.58 g/mol
LogP3.71
Rot. Bonds10

About [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid

[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid (PubChem CID 122613747) has the molecular formula C28H31F4N5O4 and a molecular weight of 577.58 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid
PubChem CID122613747
Molecular FormulaC28H31F4N5O4
Molecular Weight577.58 g/mol
Exact Mass577.23
IUPAC Name[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid
SMILESN[C@@H](Cc1cccc2ccccc12)C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@@H](CN(CC(F)(F)F)C(=O)O)CO1
InChIInChI=1S/C28H31F4N5O4/c29-23-12-34-13-25(36-26(38)24(33)10-18-6-3-5-17-4-1-2-7-21(17)18)22(23)9-8-20-11-35-19(15-41-20)14-37(27(39)40)16-28(30,31)32/h1-7,12-13,19-20,24,35H,8-11,14-16,33H2,(H,36,38)(H,39,40)/t19-,20+,24-/m0/s1
InChIKeyRXYXFYFDWLSZNM-ROKPMTFOSA-N
XLogP3.71
TPSA129.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.58
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid?
The IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid (CID 122613747) is [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid?
The canonical SMILES for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid is N[C@@H](Cc1cccc2ccccc12)C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@@H](CN(CC(F)(F)F)C(=O)O)CO1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid?
The InChIKey is RXYXFYFDWLSZNM-ROKPMTFOSA-N. The full InChI is InChI=1S/C28H31F4N5O4/c29-23-12-34-13-25(36-26(38)24(33)10-18-6-3-5-17-4-1-2-7-21(17)18)22(23)9-8-20-11-35-19(15-41-20)14-37(27(39)40)16-28(30,31)32/h1-7,12-13,19-20,24,35H,8-11,14-16,33H2,(H,36,38)(H,39,40)/t19-,20+,24-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid?
[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid has a molecular weight of 577.58 g/mol, XLogP of 3.71, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid is sourced from PubChem (CID 122613747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).