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

C36H46F3N5O10S — CID 45483798

IUPAC(2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylamino)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)ccc1OCCCNc1ccc2c(n1)NCCC2
InChIInChI=1S/C36H46F3N5O10S/c1-50-15-16-51-17-18-52-19-20-53-24-33(45)42-29-21-25(22-30(35(46)47)44-55(48,49)28-7-2-6-27(23-28)36(37,38)39)8-10-31(29)54-14-4-13-40-32-11-9-26-5-3-12-41-34(26)43-32/h2,6-11,21,23,30,44H,3-5,12-20,22,24H2,1H3,(H,42,45)(H,46,47)(H2,40,41,43)/t30-/m0/s1
InChIKeyOTGFOVKWHHNDHF-PMERELPUSA-N
MW797.85 g/mol
LogP3.95
Rot. Bonds24

About (2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylamino)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-ylamino)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 45483798) has the molecular formula C36H46F3N5O10S and a molecular weight of 797.85 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-ylamino)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-ylamino)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID45483798
Molecular FormulaC36H46F3N5O10S
Molecular Weight797.85 g/mol
Exact Mass797.29
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-ylamino)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)ccc1OCCCNc1ccc2c(n1)NCCC2
InChIInChI=1S/C36H46F3N5O10S/c1-50-15-16-51-17-18-52-19-20-53-24-33(45)42-29-21-25(22-30(35(46)47)44-55(48,49)28-7-2-6-27(23-28)36(37,38)39)8-10-31(29)54-14-4-13-40-32-11-9-26-5-3-12-41-34(26)43-32/h2,6-11,21,23,30,44H,3-5,12-20,22,24H2,1H3,(H,42,45)(H,46,47)(H2,40,41,43)/t30-/m0/s1
InChIKeyOTGFOVKWHHNDHF-PMERELPUSA-N
XLogP3.95
TPSA195.67 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.85
LogP ≤ 53.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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-ylamino)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-ylamino)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-ylamino)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 45483798) is (2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylamino)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-ylamino)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-ylamino)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)ccc1OCCCNc1ccc2c(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-ylamino)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is OTGFOVKWHHNDHF-PMERELPUSA-N. The full InChI is InChI=1S/C36H46F3N5O10S/c1-50-15-16-51-17-18-52-19-20-53-24-33(45)42-29-21-25(22-30(35(46)47)44-55(48,49)28-7-2-6-27(23-28)36(37,38)39)8-10-31(29)54-14-4-13-40-32-11-9-26-5-3-12-41-34(26)43-32/h2,6-11,21,23,30,44H,3-5,12-20,22,24H2,1H3,(H,42,45)(H,46,47)(H2,40,41,43)/t30-/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-ylamino)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-ylamino)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 797.85 g/mol, XLogP of 3.95, 24 rotatable bonds, 5 hydrogen bond donors, and 12 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-ylamino)propoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 45483798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).