2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid

C25H26N4O4S — CID 18388778

IUPAC2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)C(CC2CCCC2)c2ccc(NC(=O)c3cccnc3)cc2)n1
InChIInChI=1S/C25H26N4O4S/c30-22(31)13-20-15-34-25(28-20)29-24(33)21(12-16-4-1-2-5-16)17-7-9-19(10-8-17)27-23(32)18-6-3-11-26-14-18/h3,6-11,14-16,21H,1-2,4-5,12-13H2,(H,27,32)(H,30,31)(H,28,29,33)
InChIKeyUPLIFFOMJOAZHM-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.72
Rot. Bonds9

About 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 18388778) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID18388778
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)C(CC2CCCC2)c2ccc(NC(=O)c3cccnc3)cc2)n1
InChIInChI=1S/C25H26N4O4S/c30-22(31)13-20-15-34-25(28-20)29-24(33)21(12-16-4-1-2-5-16)17-7-9-19(10-8-17)27-23(32)18-6-3-11-26-14-18/h3,6-11,14-16,21H,1-2,4-5,12-13H2,(H,27,32)(H,30,31)(H,28,29,33)
InChIKeyUPLIFFOMJOAZHM-UHFFFAOYSA-N
XLogP4.72
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 18388778) is 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NC(=O)C(CC2CCCC2)c2ccc(NC(=O)c3cccnc3)cc2)n1.
What is the InChIKey of 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is UPLIFFOMJOAZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c30-22(31)13-20-15-34-25(28-20)29-24(33)21(12-16-4-1-2-5-16)17-7-9-19(10-8-17)27-23(32)18-6-3-11-26-14-18/h3,6-11,14-16,21H,1-2,4-5,12-13H2,(H,27,32)(H,30,31)(H,28,29,33).
What are the key properties of 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 478.57 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 18388778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).