[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate

C23H29F3N2O6S — CID 58533383

IUPAC[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate
SMILESCC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1coc2ccc(OS(=O)(=O)C(F)(F)F)cc12)C(C)C
InChIInChI=1S/C23H29F3N2O6S/c1-13(2)20(27-21(29)14(3)4)22(30)28-9-5-6-16(28)10-15-12-33-19-8-7-17(11-18(15)19)34-35(31,32)23(24,25)26/h7-8,11-14,16,20H,5-6,9-10H2,1-4H3,(H,27,29)/t16-,20-/m0/s1
InChIKeyDOLUKVGGKPMGEZ-JXFKEZNVSA-N
MW518.55 g/mol
LogP3.99
Rot. Bonds8

About [3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate

[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate (PubChem CID 58533383) has the molecular formula C23H29F3N2O6S and a molecular weight of 518.55 g/mol. Its IUPAC name is [3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate
PubChem CID58533383
Molecular FormulaC23H29F3N2O6S
Molecular Weight518.55 g/mol
Exact Mass518.17
IUPAC Name[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate
SMILESCC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1coc2ccc(OS(=O)(=O)C(F)(F)F)cc12)C(C)C
InChIInChI=1S/C23H29F3N2O6S/c1-13(2)20(27-21(29)14(3)4)22(30)28-9-5-6-16(28)10-15-12-33-19-8-7-17(11-18(15)19)34-35(31,32)23(24,25)26/h7-8,11-14,16,20H,5-6,9-10H2,1-4H3,(H,27,29)/t16-,20-/m0/s1
InChIKeyDOLUKVGGKPMGEZ-JXFKEZNVSA-N
XLogP3.99
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-(5-methoxybenzofuran-3-yl)ethyl)acetamide
CID 10059864
Cyclopropanecarboxylic acid [2-(5-methoxy-benzofuran-3-yl)-ethyl]-amide
CID 10422677
Pentanoic acid [2-(5-methoxy-benzofuran-3-yl)-ethyl]-amide
CID 10265421
N-[2-(5-prop-2-enoxy-1-benzofuran-3-yl)ethyl]acetamide
CID 44359019
N-[2-(5-ethoxy-1-benzofuran-3-yl)ethyl]acetamide
CID 44359079
N-[2-(5-butoxy-1-benzofuran-3-yl)ethyl]acetamide
CID 44359464
N-[2-(5-propan-2-yloxy-1-benzofuran-3-yl)ethyl]acetamide
CID 44359465
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
CID 4878649
N-[2-(dimethylamino)-2-(2-furanyl)ethyl]-5-methoxy-3-methyl-2-benzofurancarboxamide
CID 16257622
[3-(2-Acetamidoethyl)-2-benzyl-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 9803326
[3-[2-(Cyclopropanecarbonylamino)ethyl]-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 18007989
[3-[4-(Cyclopentylamino)-4-oxobutyl]-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 18360653

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate (CID 58533383) is [3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate is CC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1coc2ccc(OS(=O)(=O)C(F)(F)F)cc12)C(C)C.
What is the InChIKey of [3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate?
The InChIKey is DOLUKVGGKPMGEZ-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H29F3N2O6S/c1-13(2)20(27-21(29)14(3)4)22(30)28-9-5-6-16(28)10-15-12-33-19-8-7-17(11-18(15)19)34-35(31,32)23(24,25)26/h7-8,11-14,16,20H,5-6,9-10H2,1-4H3,(H,27,29)/t16-,20-/m0/s1.
What are the key properties of [3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate?
[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate has a molecular weight of 518.55 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58533383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).