2-[5-(3-imidazol-1-ylpropylcarbamoyl)-2-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]-2H-1,3-thiazol-3-yl]acetic acid

C25H33N5O6S — CID 90012824

IUPAC2-[5-(3-imidazol-1-ylpropylcarbamoyl)-2-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]-2H-1,3-thiazol-3-yl]acetic acid
SMILESCOCCC(=O)N(CCc1cccc(OC)c1)C1SC(C(=O)NCCCn2ccnc2)=CN1CC(=O)O
InChIInChI=1S/C25H33N5O6S/c1-35-14-8-22(31)30(12-7-19-5-3-6-20(15-19)36-2)25-29(17-23(32)33)16-21(37-25)24(34)27-9-4-11-28-13-10-26-18-28/h3,5-6,10,13,15-16,18,25H,4,7-9,11-12,14,17H2,1-2H3,(H,27,34)(H,32,33)
InChIKeyYHIDQMHRJMDORE-UHFFFAOYSA-N
MW531.64 g/mol
LogP1.76
Rot. Bonds15

About 2-[5-(3-imidazol-1-ylpropylcarbamoyl)-2-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]-2H-1,3-thiazol-3-yl]acetic acid

2-[5-(3-imidazol-1-ylpropylcarbamoyl)-2-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]-2H-1,3-thiazol-3-yl]acetic acid (PubChem CID 90012824) has the molecular formula C25H33N5O6S and a molecular weight of 531.64 g/mol. Its IUPAC name is 2-[5-(3-imidazol-1-ylpropylcarbamoyl)-2-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]-2H-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3-imidazol-1-ylpropylcarbamoyl)-2-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]-2H-1,3-thiazol-3-yl]acetic acid
PubChem CID90012824
Molecular FormulaC25H33N5O6S
Molecular Weight531.64 g/mol
Exact Mass531.22
IUPAC Name2-[5-(3-imidazol-1-ylpropylcarbamoyl)-2-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]-2H-1,3-thiazol-3-yl]acetic acid
SMILESCOCCC(=O)N(CCc1cccc(OC)c1)C1SC(C(=O)NCCCn2ccnc2)=CN1CC(=O)O
InChIInChI=1S/C25H33N5O6S/c1-35-14-8-22(31)30(12-7-19-5-3-6-20(15-19)36-2)25-29(17-23(32)33)16-21(37-25)24(34)27-9-4-11-28-13-10-26-18-28/h3,5-6,10,13,15-16,18,25H,4,7-9,11-12,14,17H2,1-2H3,(H,27,34)(H,32,33)
InChIKeyYHIDQMHRJMDORE-UHFFFAOYSA-N
XLogP1.76
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-imidazol-1-ylpropylcarbamoyl)-2-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]-2H-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[5-(3-imidazol-1-ylpropylcarbamoyl)-2-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]-2H-1,3-thiazol-3-yl]acetic acid (CID 90012824) is 2-[5-(3-imidazol-1-ylpropylcarbamoyl)-2-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]-2H-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(3-imidazol-1-ylpropylcarbamoyl)-2-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]-2H-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-(3-imidazol-1-ylpropylcarbamoyl)-2-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]-2H-1,3-thiazol-3-yl]acetic acid is COCCC(=O)N(CCc1cccc(OC)c1)C1SC(C(=O)NCCCn2ccnc2)=CN1CC(=O)O.
What is the InChIKey of 2-[5-(3-imidazol-1-ylpropylcarbamoyl)-2-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]-2H-1,3-thiazol-3-yl]acetic acid?
The InChIKey is YHIDQMHRJMDORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O6S/c1-35-14-8-22(31)30(12-7-19-5-3-6-20(15-19)36-2)25-29(17-23(32)33)16-21(37-25)24(34)27-9-4-11-28-13-10-26-18-28/h3,5-6,10,13,15-16,18,25H,4,7-9,11-12,14,17H2,1-2H3,(H,27,34)(H,32,33).
What are the key properties of 2-[5-(3-imidazol-1-ylpropylcarbamoyl)-2-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]-2H-1,3-thiazol-3-yl]acetic acid?
2-[5-(3-imidazol-1-ylpropylcarbamoyl)-2-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]-2H-1,3-thiazol-3-yl]acetic acid has a molecular weight of 531.64 g/mol, XLogP of 1.76, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-imidazol-1-ylpropylcarbamoyl)-2-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]-2H-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 90012824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).