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

C27H26N2O5S2 — CID 10792133

IUPAC(2R)-2-[[5-[2-(4-butoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCCCOc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIInChI=1S/C27H26N2O5S2/c1-2-3-16-34-21-11-8-19(9-12-21)10-13-22-14-15-26(35-22)36(32,33)29-25(27(30)31)17-20-18-28-24-7-5-4-6-23(20)24/h4-9,11-12,14-15,18,25,28-29H,2-3,16-17H2,1H3,(H,30,31)/t25-/m1/s1
InChIKeyPBUVCYINXCCIRF-RUZDIDTESA-N
MW522.65 g/mol
LogP4.78
Rot. Bonds10

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

(2R)-2-[[5-[2-(4-butoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 10792133) has the molecular formula C27H26N2O5S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is (2R)-2-[[5-[2-(4-butoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-[2-(4-butoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID10792133
Molecular FormulaC27H26N2O5S2
Molecular Weight522.65 g/mol
Exact Mass522.13
IUPAC Name(2R)-2-[[5-[2-(4-butoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCCCOc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIInChI=1S/C27H26N2O5S2/c1-2-3-16-34-21-11-8-19(9-12-21)10-13-22-14-15-26(35-22)36(32,33)29-25(27(30)31)17-20-18-28-24-7-5-4-6-23(20)24/h4-9,11-12,14-15,18,25,28-29H,2-3,16-17H2,1H3,(H,30,31)/t25-/m1/s1
InChIKeyPBUVCYINXCCIRF-RUZDIDTESA-N
XLogP4.78
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[5-[2-(4-butoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (CID 10792133) is (2R)-2-[[5-[2-(4-butoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[5-[2-(4-butoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[5-[2-(4-butoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is CCCCOc1ccc(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-butoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is PBUVCYINXCCIRF-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26N2O5S2/c1-2-3-16-34-21-11-8-19(9-12-21)10-13-22-14-15-26(35-22)36(32,33)29-25(27(30)31)17-20-18-28-24-7-5-4-6-23(20)24/h4-9,11-12,14-15,18,25,28-29H,2-3,16-17H2,1H3,(H,30,31)/t25-/m1/s1.
What are the key properties of (2R)-2-[[5-[2-(4-butoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[[5-[2-(4-butoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 522.65 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[2-(4-butoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 10792133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).