(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

C27H26N2O4S2 — CID 10529587

IUPAC(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIInChI=1S/C27H26N2O4S2/c1-2-3-6-19-9-11-20(12-10-19)13-14-22-15-16-26(34-22)35(32,33)29-25(27(30)31)17-21-18-28-24-8-5-4-7-23(21)24/h4-5,7-12,15-16,18,25,28-29H,2-3,6,17H2,1H3,(H,30,31)/t25-/m1/s1
InChIKeyOGKMZGGDXJSOLE-RUZDIDTESA-N
MW506.65 g/mol
LogP4.95
Rot. Bonds9

About (2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 10529587) has the molecular formula C27H26N2O4S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is (2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID10529587
Molecular FormulaC27H26N2O4S2
Molecular Weight506.65 g/mol
Exact Mass506.13
IUPAC Name(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIInChI=1S/C27H26N2O4S2/c1-2-3-6-19-9-11-20(12-10-19)13-14-22-15-16-26(34-22)35(32,33)29-25(27(30)31)17-21-18-28-24-8-5-4-7-23(21)24/h4-5,7-12,15-16,18,25,28-29H,2-3,6,17H2,1H3,(H,30,31)/t25-/m1/s1
InChIKeyOGKMZGGDXJSOLE-RUZDIDTESA-N
XLogP4.95
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (CID 10529587) is (2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1.
What is the InChIKey of (2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is OGKMZGGDXJSOLE-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26N2O4S2/c1-2-3-6-19-9-11-20(12-10-19)13-14-22-15-16-26(34-22)35(32,33)29-25(27(30)31)17-21-18-28-24-8-5-4-7-23(21)24/h4-5,7-12,15-16,18,25,28-29H,2-3,6,17H2,1H3,(H,30,31)/t25-/m1/s1.
What are the key properties of (2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 506.65 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 10529587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).