About (2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid
(2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid (PubChem CID 118965307) has the molecular formula C32H49N11O3
and a molecular weight of 635.82 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid |
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| PubChem CID | 118965307 |
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| Molecular Formula | C32H49N11O3 |
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| Molecular Weight | 635.82 g/mol |
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| Exact Mass | 635.40 |
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| IUPAC Name | (2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid |
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| SMILES | N[C@@H](CCC(=O)N1CCN(c2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O |
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| InChI | InChI=1S/C32H49N11O3/c33-27(31(45)46)12-13-29(44)41-18-20-42(21-19-41)30-26-10-4-5-11-28(26)37-32(38-30)36-22-25-23-43(40-39-25)17-7-15-34-14-6-16-35-24-8-2-1-3-9-24/h4-5,10-11,23-24,27,34-35H,1-3,6-9,12-22,33H2,(H,45,46)(H,36,37,38)/t27-/m0/s1 |
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| InChIKey | YHFPZOHNHVCYAK-MHZLTWQESA-N |
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| XLogP | 1.97 |
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| TPSA | 179.45 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 635.82 |
| LogP ≤ 5 | 1.97 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze (2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid (CID 118965307) is (2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid is N[C@@H](CCC(=O)N1CCN(c2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid?
The InChIKey is YHFPZOHNHVCYAK-MHZLTWQESA-N. The full InChI is InChI=1S/C32H49N11O3/c33-27(31(45)46)12-13-29(44)41-18-20-42(21-19-41)30-26-10-4-5-11-28(26)37-32(38-30)36-22-25-23-43(40-39-25)17-7-15-34-14-6-16-35-24-8-2-1-3-9-24/h4-5,10-11,23-24,27,34-35H,1-3,6-9,12-22,33H2,(H,45,46)(H,36,37,38)/t27-/m0/s1.
What are the key properties of (2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid?
(2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 635.82 g/mol, XLogP of 1.97, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 118965307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).