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

C35H45F3N4O10S — CID 44549109

IUPAC(2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]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)ccc1OCCCCNc1cc(C)ccn1
InChIInChI=1S/C35H45F3N4O10S/c1-25-10-12-40-32(20-25)39-11-3-4-13-52-31-9-8-26(21-29(31)41-33(43)24-51-19-18-50-17-16-49-15-14-48-2)22-30(34(44)45)42-53(46,47)28-7-5-6-27(23-28)35(36,37)38/h5-10,12,20-21,23,30,42H,3-4,11,13-19,22,24H2,1-2H3,(H,39,40)(H,41,43)(H,44,45)/t30-/m0/s1
InChIKeyOMISPTOHCAHRQR-PMERELPUSA-N
MW770.82 g/mol
LogP4.29
Rot. Bonds25

About (2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)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-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 44549109) has the molecular formula C35H45F3N4O10S and a molecular weight of 770.82 g/mol. Its IUPAC name is (2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)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-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID44549109
Molecular FormulaC35H45F3N4O10S
Molecular Weight770.82 g/mol
Exact Mass770.28
IUPAC Name(2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]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)ccc1OCCCCNc1cc(C)ccn1
InChIInChI=1S/C35H45F3N4O10S/c1-25-10-12-40-32(20-25)39-11-3-4-13-52-31-9-8-26(21-29(31)41-33(43)24-51-19-18-50-17-16-49-15-14-48-2)22-30(34(44)45)42-53(46,47)28-7-5-6-27(23-28)35(36,37)38/h5-10,12,20-21,23,30,42H,3-4,11,13-19,22,24H2,1-2H3,(H,39,40)(H,41,43)(H,44,45)/t30-/m0/s1
InChIKeyOMISPTOHCAHRQR-PMERELPUSA-N
XLogP4.29
TPSA183.64 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.82
LogP ≤ 54.29
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-[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-methoxyethoxy)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-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 44549109) is (2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)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-methoxyethoxy)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-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]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)ccc1OCCCCNc1cc(C)ccn1.
What is the InChIKey of (2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is OMISPTOHCAHRQR-PMERELPUSA-N. The full InChI is InChI=1S/C35H45F3N4O10S/c1-25-10-12-40-32(20-25)39-11-3-4-13-52-31-9-8-26(21-29(31)41-33(43)24-51-19-18-50-17-16-49-15-14-48-2)22-30(34(44)45)42-53(46,47)28-7-5-6-27(23-28)35(36,37)38/h5-10,12,20-21,23,30,42H,3-4,11,13-19,22,24H2,1-2H3,(H,39,40)(H,41,43)(H,44,45)/t30-/m0/s1.
What are the key properties of (2S)-3-[3-[[2-[2-[2-(2-methoxyethoxy)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-methoxyethoxy)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 770.82 g/mol, XLogP of 4.29, 25 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-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 44549109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).