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

C40H56F3N5O12S — CID 44549223

IUPAC(2S)-3-[3-[[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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)COCCOCCOCCOCCOCCOCCN)c1
InChIInChI=1S/C40H56F3N5O12S/c1-30-9-12-46-37(25-30)45-11-2-3-13-60-36-8-7-31(27-35(39(50)51)48-61(52,53)33-6-4-5-32(28-33)40(41,42)43)26-34(36)47-38(49)29-59-24-23-58-22-21-57-20-19-56-18-17-55-16-15-54-14-10-44/h4-9,12,25-26,28,35,48H,2-3,10-11,13-24,27,29,44H2,1H3,(H,45,46)(H,47,49)(H,50,51)/t35-/m0/s1
InChIKeyNXLUFIUFDMMQQF-DHUJRADRSA-N
MW887.97 g/mol
LogP3.65
Rot. Bonds33

About (2S)-3-[3-[[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 44549223) has the molecular formula C40H56F3N5O12S and a molecular weight of 887.97 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-[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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID44549223
Molecular FormulaC40H56F3N5O12S
Molecular Weight887.97 g/mol
Exact Mass887.36
IUPAC Name(2S)-3-[3-[[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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)COCCOCCOCCOCCOCCOCCN)c1
InChIInChI=1S/C40H56F3N5O12S/c1-30-9-12-46-37(25-30)45-11-2-3-13-60-36-8-7-31(27-35(39(50)51)48-61(52,53)33-6-4-5-32(28-33)40(41,42)43)26-34(36)47-38(49)29-59-24-23-58-22-21-57-20-19-56-18-17-55-16-15-54-14-10-44/h4-9,12,25-26,28,35,48H,2-3,10-11,13-24,27,29,44H2,1H3,(H,45,46)(H,47,49)(H,50,51)/t35-/m0/s1
InChIKeyNXLUFIUFDMMQQF-DHUJRADRSA-N
XLogP3.65
TPSA228.12 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.97
LogP ≤ 53.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-3-[3-[[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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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Related Compounds

(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
tert-butyl (2S)-3-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 44550012
(2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoic acid
CID 104935432
(2S)-2-benzamido-3-[4-[3-[(4-methyl-2-pyridinyl)amino]propylperoxy]phenyl]propanoic acid
CID 102086422
4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 3485177
3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid
CID 171529100
(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 2341191
tert-butyl (2S)-3-[4-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 44549760
3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 58746752
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 34281761
N-[3-(2-aminoethylsulfamoyl)phenyl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 91645307
2-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]ethoxy]acetic acid
CID 79456751

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-[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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 44549223) is (2S)-3-[3-[[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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)COCCOCCOCCOCCOCCOCCN)c1.
What is the InChIKey of (2S)-3-[3-[[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is NXLUFIUFDMMQQF-DHUJRADRSA-N. The full InChI is InChI=1S/C40H56F3N5O12S/c1-30-9-12-46-37(25-30)45-11-2-3-13-60-36-8-7-31(27-35(39(50)51)48-61(52,53)33-6-4-5-32(28-33)40(41,42)43)26-34(36)47-38(49)29-59-24-23-58-22-21-57-20-19-56-18-17-55-16-15-54-14-10-44/h4-9,12,25-26,28,35,48H,2-3,10-11,13-24,27,29,44H2,1H3,(H,45,46)(H,47,49)(H,50,51)/t35-/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-[4-[(4-methyl-2-pyridinyl)amino]butoxy]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-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 887.97 g/mol, XLogP of 3.65, 33 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-[4-[(4-methyl-2-pyridinyl)amino]butoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 44549223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).