About 2-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-thiophen-2-ylquinolin-3-yl]methyl]-2-oxopiperazin-1-yl]acetic acid
2-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-thiophen-2-ylquinolin-3-yl]methyl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 58663039) has the molecular formula C29H34N4O4S
and a molecular weight of 534.68 g/mol. Its IUPAC name is 2-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-thiophen-2-ylquinolin-3-yl]methyl]-2-oxopiperazin-1-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-thiophen-2-ylquinolin-3-yl]methyl]-2-oxopiperazin-1-yl]acetic acid |
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| PubChem CID | 58663039 |
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| Molecular Formula | C29H34N4O4S |
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| Molecular Weight | 534.68 g/mol |
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| Exact Mass | 534.23 |
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| IUPAC Name | 2-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-thiophen-2-ylquinolin-3-yl]methyl]-2-oxopiperazin-1-yl]acetic acid |
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| SMILES | C[C@H](NC(=O)c1c(CN2CCN(CC(=O)O)C(=O)C2)c(-c2cccs2)nc2ccccc12)C1CCCCC1 |
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| InChI | InChI=1S/C29H34N4O4S/c1-19(20-8-3-2-4-9-20)30-29(37)27-21-10-5-6-11-23(21)31-28(24-12-7-15-38-24)22(27)16-32-13-14-33(18-26(35)36)25(34)17-32/h5-7,10-12,15,19-20H,2-4,8-9,13-14,16-18H2,1H3,(H,30,37)(H,35,36)/t19-/m0/s1 |
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| InChIKey | JEZMZYXLCXWHBO-IBGZPJMESA-N |
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| XLogP | 4.39 |
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| TPSA | 102.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.68 |
| LogP ≤ 5 | 4.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-thiophen-2-ylquinolin-3-yl]methyl]-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-thiophen-2-ylquinolin-3-yl]methyl]-2-oxopiperazin-1-yl]acetic acid (CID 58663039) is 2-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-thiophen-2-ylquinolin-3-yl]methyl]-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-thiophen-2-ylquinolin-3-yl]methyl]-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-thiophen-2-ylquinolin-3-yl]methyl]-2-oxopiperazin-1-yl]acetic acid is C[C@H](NC(=O)c1c(CN2CCN(CC(=O)O)C(=O)C2)c(-c2cccs2)nc2ccccc12)C1CCCCC1.
What is the InChIKey of 2-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-thiophen-2-ylquinolin-3-yl]methyl]-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is JEZMZYXLCXWHBO-IBGZPJMESA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-19(20-8-3-2-4-9-20)30-29(37)27-21-10-5-6-11-23(21)31-28(24-12-7-15-38-24)22(27)16-32-13-14-33(18-26(35)36)25(34)17-32/h5-7,10-12,15,19-20H,2-4,8-9,13-14,16-18H2,1H3,(H,30,37)(H,35,36)/t19-/m0/s1.
What are the key properties of 2-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-thiophen-2-ylquinolin-3-yl]methyl]-2-oxopiperazin-1-yl]acetic acid?
2-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-thiophen-2-ylquinolin-3-yl]methyl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 534.68 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-thiophen-2-ylquinolin-3-yl]methyl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 58663039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).