(2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

C36H45F3N4O10S — CID 44549110

IUPAC(2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCOCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C36H45F3N4O10S/c1-49-15-16-50-17-18-51-19-20-52-24-33(44)42-30-21-25(9-12-32(30)53-14-4-7-28-11-10-26-5-3-13-40-34(26)41-28)22-31(35(45)46)43-54(47,48)29-8-2-6-27(23-29)36(37,38)39/h2,6,8-12,21,23,31,43H,3-5,7,13-20,22,24H2,1H3,(H,40,41)(H,42,44)(H,45,46)/t31-/m0/s1
InChIKeyHXCIDANYYUBZDI-HKBQPEDESA-N
MW782.83 g/mol
LogP4.08
Rot. Bonds23

About (2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

(2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 44549110) has the molecular formula C36H45F3N4O10S and a molecular weight of 782.83 g/mol. Its IUPAC name is (2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID44549110
Molecular FormulaC36H45F3N4O10S
Molecular Weight782.83 g/mol
Exact Mass782.28
IUPAC Name(2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCOCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C36H45F3N4O10S/c1-49-15-16-50-17-18-51-19-20-52-24-33(44)42-30-21-25(9-12-32(30)53-14-4-7-28-11-10-26-5-3-13-40-34(26)41-28)22-31(35(45)46)43-54(47,48)29-8-2-6-27(23-29)36(37,38)39/h2,6,8-12,21,23,31,43H,3-5,7,13-20,22,24H2,1H3,(H,40,41)(H,42,44)(H,45,46)/t31-/m0/s1
InChIKeyHXCIDANYYUBZDI-HKBQPEDESA-N
XLogP4.08
TPSA183.64 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.83
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 44549110) is (2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is COCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2.
What is the InChIKey of (2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is HXCIDANYYUBZDI-HKBQPEDESA-N. The full InChI is InChI=1S/C36H45F3N4O10S/c1-49-15-16-50-17-18-51-19-20-52-24-33(44)42-30-21-25(9-12-32(30)53-14-4-7-28-11-10-26-5-3-13-40-34(26)41-28)22-31(35(45)46)43-54(47,48)29-8-2-6-27(23-29)36(37,38)39/h2,6,8-12,21,23,31,43H,3-5,7,13-20,22,24H2,1H3,(H,40,41)(H,42,44)(H,45,46)/t31-/m0/s1.
What are the key properties of (2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
(2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 782.83 g/mol, XLogP of 4.08, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 44549110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).