About methyl (2S)-2-[[2-[[4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
methyl (2S)-2-[[2-[[4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (PubChem CID 58809730) has the molecular formula C27H33ClN6O4
and a molecular weight of 541.05 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.
Molecular Properties
| Compound Name | methyl (2S)-2-[[2-[[4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate |
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| PubChem CID | 58809730 |
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| Molecular Formula | C27H33ClN6O4 |
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| Molecular Weight | 541.05 g/mol |
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| Exact Mass | 540.23 |
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| IUPAC Name | methyl (2S)-2-[[2-[[4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate |
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| SMILES | COC(=O)[C@@H](Nc1nc(CN2CCN(C(=O)Nc3cc(Cl)ccc3OC)CC2)nc2ccccc12)C(C)C |
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| InChI | InChI=1S/C27H33ClN6O4/c1-17(2)24(26(35)38-4)32-25-19-7-5-6-8-20(19)29-23(31-25)16-33-11-13-34(14-12-33)27(36)30-21-15-18(28)9-10-22(21)37-3/h5-10,15,17,24H,11-14,16H2,1-4H3,(H,30,36)(H,29,31,32)/t24-/m0/s1 |
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| InChIKey | YTUBTIHQXCCMSP-DEOSSOPVSA-N |
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| XLogP | 4.25 |
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| TPSA | 108.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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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 | 541.05 |
| LogP ≤ 5 | 4.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl (2S)-2-[[2-[[4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[[4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (CID 58809730) is methyl (2S)-2-[[2-[[4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is COC(=O)[C@@H](Nc1nc(CN2CCN(C(=O)Nc3cc(Cl)ccc3OC)CC2)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[[4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The InChIKey is YTUBTIHQXCCMSP-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33ClN6O4/c1-17(2)24(26(35)38-4)32-25-19-7-5-6-8-20(19)29-23(31-25)16-33-11-13-34(14-12-33)27(36)30-21-15-18(28)9-10-22(21)37-3/h5-10,15,17,24H,11-14,16H2,1-4H3,(H,30,36)(H,29,31,32)/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[[4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate has a molecular weight of 541.05 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 58809730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).