(2S)-3-[3-[[2-[2-[2-(2-aminoethoxy)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

C35H45F3N6O9S — CID 45483796

IUPAC(2S)-3-[3-[[2-[2-[2-(2-aminoethoxy)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
SMILESNCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNc1ccc2c(n1)NCCC2
InChIInChI=1S/C35H45F3N6O9S/c36-35(37,38)26-5-1-6-27(22-26)54(48,49)44-29(34(46)47)21-24-7-9-30(28(20-24)42-32(45)23-52-19-18-51-17-16-50-15-11-39)53-14-3-13-40-31-10-8-25-4-2-12-41-33(25)43-31/h1,5-10,20,22,29,44H,2-4,11-19,21,23,39H2,(H,42,45)(H,46,47)(H2,40,41,43)/t29-/m0/s1
InChIKeyMKIOVSFGHYIVDB-LJAQVGFWSA-N
MW782.84 g/mol
LogP3.26
Rot. Bonds23

About (2S)-3-[3-[[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)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 45483796) has the molecular formula C35H45F3N6O9S and a molecular weight of 782.84 g/mol. Its IUPAC name is (2S)-3-[3-[[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)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 CID45483796
Molecular FormulaC35H45F3N6O9S
Molecular Weight782.84 g/mol
Exact Mass782.29
IUPAC Name(2S)-3-[3-[[2-[2-[2-(2-aminoethoxy)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
SMILESNCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNc1ccc2c(n1)NCCC2
InChIInChI=1S/C35H45F3N6O9S/c36-35(37,38)26-5-1-6-27(22-26)54(48,49)44-29(34(46)47)21-24-7-9-30(28(20-24)42-32(45)23-52-19-18-51-17-16-50-15-11-39)53-14-3-13-40-31-10-8-25-4-2-12-41-33(25)43-31/h1,5-10,20,22,29,44H,2-4,11-19,21,23,39H2,(H,42,45)(H,46,47)(H2,40,41,43)/t29-/m0/s1
InChIKeyMKIOVSFGHYIVDB-LJAQVGFWSA-N
XLogP3.26
TPSA212.46 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.84
LogP ≤ 53.26
H-Bond Donors ≤ 56
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-aminoethoxy)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-aminoethoxy)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-aminoethoxy)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 45483796) is (2S)-3-[3-[[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)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-aminoethoxy)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 NCCOCCOCCOCC(=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-aminoethoxy)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 MKIOVSFGHYIVDB-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H45F3N6O9S/c36-35(37,38)26-5-1-6-27(22-26)54(48,49)44-29(34(46)47)21-24-7-9-30(28(20-24)42-32(45)23-52-19-18-51-17-16-50-15-11-39)53-14-3-13-40-31-10-8-25-4-2-12-41-33(25)43-31/h1,5-10,20,22,29,44H,2-4,11-19,21,23,39H2,(H,42,45)(H,46,47)(H2,40,41,43)/t29-/m0/s1.
What are the key properties of (2S)-3-[3-[[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)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 782.84 g/mol, XLogP of 3.26, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[[2-[2-[2-(2-aminoethoxy)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 45483796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).