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

C41H56F3N5O12S — CID 44549224

About (2S)-3-[3-[[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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 44549224) has the molecular formula C41H56F3N5O12S and a molecular weight of 899.98 g/mol. Its IUPAC name is (2S)-3-[3-[[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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: 44549224
• Molecular Formula: C41H56F3N5O12S
• Molecular Weight: 899.98 g/mol
• Exact Mass: 899.36
• IUPAC Name: (2S)-3-[3-[[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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
• SMILES: NCCOCCOCCOCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2
• InChI: InChI=1S/C41H56F3N5O12S/c42-41(43,44)32-5-1-7-34(28-32)62(53,54)49-36(40(51)52)27-30-8-11-37(61-14-3-6-33-10-9-31-4-2-13-46-39(31)47-33)35(26-30)48-38(50)29-60-25-24-59-23-22-58-21-20-57-19-18-56-17-16-55-15-12-45/h1,5,7-11,26,28,36,49H,2-4,6,12-25,27,29,45H2,(H,46,47)(H,48,50)(H,51,52)/t36-/m0/s1
• InChIKey: UDGWKAUBGPXUNT-BHVANESWSA-N
• XLogP: 3.44
• TPSA: 228.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.98
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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 44549224) is (2S)-3-[3-[[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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 NCCOCCOCCOCCOCCOCCOCC(=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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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 UDGWKAUBGPXUNT-BHVANESWSA-N. The full InChI is InChI=1S/C41H56F3N5O12S/c42-41(43,44)32-5-1-7-34(28-32)62(53,54)49-36(40(51)52)27-30-8-11-37(61-14-3-6-33-10-9-31-4-2-13-46-39(31)47-33)35(26-30)48-38(50)29-60-25-24-59-23-22-58-21-20-57-19-18-56-17-16-55-15-12-45/h1,5,7-11,26,28,36,49H,2-4,6,12-25,27,29,45H2,(H,46,47)(H,48,50)(H,51,52)/t36-/m0/s1.

What are the key properties of (2S)-3-[3-[[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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 899.98 g/mol, XLogP of 3.44, 31 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-[[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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 44549224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).