(2S)-3-[3-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

C34H44F3N5O9S — CID 44550947

IUPAC(2S)-3-[3-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCc1ccnc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)O)cc2NC(=O)COCCOCCOCCN)c1
InChIInChI=1S/C34H44F3N5O9S/c1-24-9-12-40-31(19-24)39-11-2-3-13-51-30-8-7-25(20-28(30)41-32(43)23-50-18-17-49-16-15-48-14-10-38)21-29(33(44)45)42-52(46,47)27-6-4-5-26(22-27)34(35,36)37/h4-9,12,19-20,22,29,42H,2-3,10-11,13-18,21,23,38H2,1H3,(H,39,40)(H,41,43)(H,44,45)/t29-/m0/s1
InChIKeyAIBKMZWFGWJRQW-LJAQVGFWSA-N
MW755.81 g/mol
LogP3.60
Rot. Bonds24

About (2S)-3-[3-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

(2S)-3-[3-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 44550947) has the molecular formula C34H44F3N5O9S and a molecular weight of 755.81 g/mol. Its IUPAC name is (2S)-3-[3-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]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-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID44550947
Molecular FormulaC34H44F3N5O9S
Molecular Weight755.81 g/mol
Exact Mass755.28
IUPAC Name(2S)-3-[3-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCc1ccnc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)O)cc2NC(=O)COCCOCCOCCN)c1
InChIInChI=1S/C34H44F3N5O9S/c1-24-9-12-40-31(19-24)39-11-2-3-13-51-30-8-7-25(20-28(30)41-32(43)23-50-18-17-49-16-15-48-14-10-38)21-29(33(44)45)42-52(46,47)27-6-4-5-26(22-27)34(35,36)37/h4-9,12,19-20,22,29,42H,2-3,10-11,13-18,21,23,38H2,1H3,(H,39,40)(H,41,43)(H,44,45)/t29-/m0/s1
InChIKeyAIBKMZWFGWJRQW-LJAQVGFWSA-N
XLogP3.60
TPSA200.43 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.81
LogP ≤ 53.60
H-Bond Donors ≤ 55
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-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]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-[4-[(4-methyl-2-pyridinyl)amino]butoxy]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-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 44550947) is (2S)-3-[3-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]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-[4-[(4-methyl-2-pyridinyl)amino]butoxy]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-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is Cc1ccnc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)O)cc2NC(=O)COCCOCCOCCN)c1.
What is the InChIKey of (2S)-3-[3-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is AIBKMZWFGWJRQW-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H44F3N5O9S/c1-24-9-12-40-31(19-24)39-11-2-3-13-51-30-8-7-25(20-28(30)41-32(43)23-50-18-17-49-16-15-48-14-10-38)21-29(33(44)45)42-52(46,47)27-6-4-5-26(22-27)34(35,36)37/h4-9,12,19-20,22,29,42H,2-3,10-11,13-18,21,23,38H2,1H3,(H,39,40)(H,41,43)(H,44,45)/t29-/m0/s1.
What are the key properties of (2S)-3-[3-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
(2S)-3-[3-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 755.81 g/mol, XLogP of 3.60, 24 rotatable bonds, 5 hydrogen bond donors, and 11 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-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 44550947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).