thiophen-2-yl (2S)-2-[[2-[2-[1-(2-methylphenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate

C24H29N3O3S — CID 57172904

IUPACthiophen-2-yl (2S)-2-[[2-[2-[1-(2-methylphenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate
SMILESCCCCC(c1ncc(CC(=O)N[C@@H](C)C(=O)Oc2cccs2)[nH]1)c1ccccc1C
InChIInChI=1S/C24H29N3O3S/c1-4-5-10-20(19-11-7-6-9-16(19)2)23-25-15-18(27-23)14-21(28)26-17(3)24(29)30-22-12-8-13-31-22/h6-9,11-13,15,17,20H,4-5,10,14H2,1-3H3,(H,25,27)(H,26,28)/t17-,20?/m0/s1
InChIKeyUAUMPRYJEWJNHN-DIMJTDRSSA-N
MW439.58 g/mol
LogP4.75
Rot. Bonds10

About thiophen-2-yl (2S)-2-[[2-[2-[1-(2-methylphenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate

thiophen-2-yl (2S)-2-[[2-[2-[1-(2-methylphenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate (PubChem CID 57172904) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is thiophen-2-yl (2S)-2-[[2-[2-[1-(2-methylphenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namethiophen-2-yl (2S)-2-[[2-[2-[1-(2-methylphenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate
PubChem CID57172904
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Namethiophen-2-yl (2S)-2-[[2-[2-[1-(2-methylphenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate
SMILESCCCCC(c1ncc(CC(=O)N[C@@H](C)C(=O)Oc2cccs2)[nH]1)c1ccccc1C
InChIInChI=1S/C24H29N3O3S/c1-4-5-10-20(19-11-7-6-9-16(19)2)23-25-15-18(27-23)14-21(28)26-17(3)24(29)30-22-12-8-13-31-22/h6-9,11-13,15,17,20H,4-5,10,14H2,1-3H3,(H,25,27)(H,26,28)/t17-,20?/m0/s1
InChIKeyUAUMPRYJEWJNHN-DIMJTDRSSA-N
XLogP4.75
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of thiophen-2-yl (2S)-2-[[2-[2-[1-(2-methylphenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate?
The IUPAC name of thiophen-2-yl (2S)-2-[[2-[2-[1-(2-methylphenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate (CID 57172904) is thiophen-2-yl (2S)-2-[[2-[2-[1-(2-methylphenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate.
What is the SMILES notation for thiophen-2-yl (2S)-2-[[2-[2-[1-(2-methylphenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate?
The canonical SMILES for thiophen-2-yl (2S)-2-[[2-[2-[1-(2-methylphenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate is CCCCC(c1ncc(CC(=O)N[C@@H](C)C(=O)Oc2cccs2)[nH]1)c1ccccc1C.
What is the InChIKey of thiophen-2-yl (2S)-2-[[2-[2-[1-(2-methylphenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate?
The InChIKey is UAUMPRYJEWJNHN-DIMJTDRSSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-4-5-10-20(19-11-7-6-9-16(19)2)23-25-15-18(27-23)14-21(28)26-17(3)24(29)30-22-12-8-13-31-22/h6-9,11-13,15,17,20H,4-5,10,14H2,1-3H3,(H,25,27)(H,26,28)/t17-,20?/m0/s1.
What are the key properties of thiophen-2-yl (2S)-2-[[2-[2-[1-(2-methylphenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate?
thiophen-2-yl (2S)-2-[[2-[2-[1-(2-methylphenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate has a molecular weight of 439.58 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-yl (2S)-2-[[2-[2-[1-(2-methylphenyl)pentyl]-1H-imidazol-5-yl]acetyl]amino]propanoate is sourced from PubChem (CID 57172904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).