About propyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]propanoate
propyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]propanoate (PubChem CID 10280091) has the molecular formula C30H37N5O4
and a molecular weight of 531.66 g/mol. Its IUPAC name is propyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]propanoate.
Molecular Properties
| Compound Name | propyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]propanoate |
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| PubChem CID | 10280091 |
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| Molecular Formula | C30H37N5O4 |
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| Molecular Weight | 531.66 g/mol |
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| Exact Mass | 531.28 |
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| IUPAC Name | propyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]propanoate |
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| SMILES | CCCOC(=O)[C@H](Cc1ccc(Nc2nc3ccccc3n2C)cc1)Nc1c(N(CCC)CCC)c(=O)c1=O |
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| InChI | InChI=1S/C30H37N5O4/c1-5-16-35(17-6-2)26-25(27(36)28(26)37)32-23(29(38)39-18-7-3)19-20-12-14-21(15-13-20)31-30-33-22-10-8-9-11-24(22)34(30)4/h8-15,23,32H,5-7,16-19H2,1-4H3,(H,31,33)/t23-/m0/s1 |
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| InChIKey | DDQMAIVMDNPPOU-QHCPKHFHSA-N |
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| XLogP | 4.52 |
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| TPSA | 105.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.66 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of propyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]propanoate?
The IUPAC name of propyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]propanoate (CID 10280091) is propyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]propanoate.
What is the SMILES notation for propyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]propanoate?
The canonical SMILES for propyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]propanoate is CCCOC(=O)[C@H](Cc1ccc(Nc2nc3ccccc3n2C)cc1)Nc1c(N(CCC)CCC)c(=O)c1=O.
What is the InChIKey of propyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]propanoate?
The InChIKey is DDQMAIVMDNPPOU-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-5-16-35(17-6-2)26-25(27(36)28(26)37)32-23(29(38)39-18-7-3)19-20-12-14-21(15-13-20)31-30-33-22-10-8-9-11-24(22)34(30)4/h8-15,23,32H,5-7,16-19H2,1-4H3,(H,31,33)/t23-/m0/s1.
What are the key properties of propyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]propanoate?
propyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]propanoate has a molecular weight of 531.66 g/mol, XLogP of 4.52, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]propanoate is sourced from PubChem (CID 10280091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).