(2S)-2-[3-[2-[3-[2-[[2-(N-(4-methylphenyl)sulfonyl-2-phenylanilino)acetyl]amino]ethoxy]propanoylamino]ethoxy]propanoylamino]-6-[[(E)-3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]hexanoic acid

C51H56F3N5O11S — CID 122218861

IUPAC(2S)-2-[3-[2-[3-[2-[[2-(N-(4-methylphenyl)sulfonyl-2-phenylanilino)acetyl]amino]ethoxy]propanoylamino]ethoxy]propanoylamino]-6-[[(E)-3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCOCCC(=O)NCCOCCC(=O)N[C@@H](CCCCNC(=O)/C=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C(=O)O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C51H56F3N5O11S/c1-36-18-22-39(23-19-36)71(66,67)59(44-17-8-6-13-40(44)37-11-3-2-4-12-37)35-49(63)57-30-34-68-31-26-47(61)56-29-33-69-32-27-48(62)58-43(50(64)65)16-9-10-28-55-46(60)25-21-38-20-24-45(70-38)41-14-5-7-15-42(41)51(52,53)54/h2-8,11-15,17-25,43H,9-10,16,26-35H2,1H3,(H,55,60)(H,56,61)(H,57,63)(H,58,62)(H,64,65)/b25-21+/t43-/m0/s1
InChIKeyXLFYCGIFPRZVHF-XJUBDLPBSA-N
MW1004.09 g/mol
LogP6.75
Rot. Bonds28

About (2S)-2-[3-[2-[3-[2-[[2-(N-(4-methylphenyl)sulfonyl-2-phenylanilino)acetyl]amino]ethoxy]propanoylamino]ethoxy]propanoylamino]-6-[[(E)-3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]hexanoic acid

(2S)-2-[3-[2-[3-[2-[[2-(N-(4-methylphenyl)sulfonyl-2-phenylanilino)acetyl]amino]ethoxy]propanoylamino]ethoxy]propanoylamino]-6-[[(E)-3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]hexanoic acid (PubChem CID 122218861) has the molecular formula C51H56F3N5O11S and a molecular weight of 1004.09 g/mol. Its IUPAC name is (2S)-2-[3-[2-[3-[2-[[2-(N-(4-methylphenyl)sulfonyl-2-phenylanilino)acetyl]amino]ethoxy]propanoylamino]ethoxy]propanoylamino]-6-[[(E)-3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[2-[3-[2-[[2-(N-(4-methylphenyl)sulfonyl-2-phenylanilino)acetyl]amino]ethoxy]propanoylamino]ethoxy]propanoylamino]-6-[[(E)-3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]hexanoic acid
PubChem CID122218861
Molecular FormulaC51H56F3N5O11S
Molecular Weight1004.09 g/mol
Exact Mass1003.36
IUPAC Name(2S)-2-[3-[2-[3-[2-[[2-(N-(4-methylphenyl)sulfonyl-2-phenylanilino)acetyl]amino]ethoxy]propanoylamino]ethoxy]propanoylamino]-6-[[(E)-3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCOCCC(=O)NCCOCCC(=O)N[C@@H](CCCCNC(=O)/C=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C(=O)O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C51H56F3N5O11S/c1-36-18-22-39(23-19-36)71(66,67)59(44-17-8-6-13-40(44)37-11-3-2-4-12-37)35-49(63)57-30-34-68-31-26-47(61)56-29-33-69-32-27-48(62)58-43(50(64)65)16-9-10-28-55-46(60)25-21-38-20-24-45(70-38)41-14-5-7-15-42(41)51(52,53)54/h2-8,11-15,17-25,43H,9-10,16,26-35H2,1H3,(H,55,60)(H,56,61)(H,57,63)(H,58,62)(H,64,65)/b25-21+/t43-/m0/s1
InChIKeyXLFYCGIFPRZVHF-XJUBDLPBSA-N
XLogP6.75
TPSA222.68 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.09
LogP ≤ 56.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[3-[2-[3-[2-[[2-(N-(4-methylphenyl)sulfonyl-2-phenylanilino)acetyl]amino]ethoxy]propanoylamino]ethoxy]propanoylamino]-6-[[(E)-3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-[3-[2-[[2-(N-(4-methylphenyl)sulfonyl-2-phenylanilino)acetyl]amino]ethoxy]propanoylamino]ethoxy]propanoylamino]-6-[[(E)-3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[3-[2-[3-[2-[[2-(N-(4-methylphenyl)sulfonyl-2-phenylanilino)acetyl]amino]ethoxy]propanoylamino]ethoxy]propanoylamino]-6-[[(E)-3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]hexanoic acid (CID 122218861) is (2S)-2-[3-[2-[3-[2-[[2-(N-(4-methylphenyl)sulfonyl-2-phenylanilino)acetyl]amino]ethoxy]propanoylamino]ethoxy]propanoylamino]-6-[[(E)-3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[3-[2-[3-[2-[[2-(N-(4-methylphenyl)sulfonyl-2-phenylanilino)acetyl]amino]ethoxy]propanoylamino]ethoxy]propanoylamino]-6-[[(E)-3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[3-[2-[3-[2-[[2-(N-(4-methylphenyl)sulfonyl-2-phenylanilino)acetyl]amino]ethoxy]propanoylamino]ethoxy]propanoylamino]-6-[[(E)-3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(=O)NCCOCCC(=O)NCCOCCC(=O)N[C@@H](CCCCNC(=O)/C=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C(=O)O)c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[3-[2-[3-[2-[[2-(N-(4-methylphenyl)sulfonyl-2-phenylanilino)acetyl]amino]ethoxy]propanoylamino]ethoxy]propanoylamino]-6-[[(E)-3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]hexanoic acid?
The InChIKey is XLFYCGIFPRZVHF-XJUBDLPBSA-N. The full InChI is InChI=1S/C51H56F3N5O11S/c1-36-18-22-39(23-19-36)71(66,67)59(44-17-8-6-13-40(44)37-11-3-2-4-12-37)35-49(63)57-30-34-68-31-26-47(61)56-29-33-69-32-27-48(62)58-43(50(64)65)16-9-10-28-55-46(60)25-21-38-20-24-45(70-38)41-14-5-7-15-42(41)51(52,53)54/h2-8,11-15,17-25,43H,9-10,16,26-35H2,1H3,(H,55,60)(H,56,61)(H,57,63)(H,58,62)(H,64,65)/b25-21+/t43-/m0/s1.
What are the key properties of (2S)-2-[3-[2-[3-[2-[[2-(N-(4-methylphenyl)sulfonyl-2-phenylanilino)acetyl]amino]ethoxy]propanoylamino]ethoxy]propanoylamino]-6-[[(E)-3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]hexanoic acid?
(2S)-2-[3-[2-[3-[2-[[2-(N-(4-methylphenyl)sulfonyl-2-phenylanilino)acetyl]amino]ethoxy]propanoylamino]ethoxy]propanoylamino]-6-[[(E)-3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]hexanoic acid has a molecular weight of 1004.09 g/mol, XLogP of 6.75, 28 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[2-[3-[2-[[2-(N-(4-methylphenyl)sulfonyl-2-phenylanilino)acetyl]amino]ethoxy]propanoylamino]ethoxy]propanoylamino]-6-[[(E)-3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 122218861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).