About [2-[[2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]azanium
[2-[[2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]azanium (PubChem CID 163509473) has the molecular formula C31H41N4O5+
and a molecular weight of 549.69 g/mol. Its IUPAC name is [2-[[2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]azanium.
Molecular Properties
| Compound Name | [2-[[2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]azanium |
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| PubChem CID | 163509473 |
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| Molecular Formula | C31H41N4O5+ |
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| Molecular Weight | 549.69 g/mol |
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| Exact Mass | 549.31 |
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| IUPAC Name | [2-[[2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]azanium |
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| SMILES | CCC(N)COCC(=O)N(C)C(Cc1ccc2ccccc2c1)C(=O)N(C)C(Cc1ccc(OC)cc1)C([NH3+])=O |
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| InChI | InChI=1S/C31H40N4O5/c1-5-25(32)19-40-20-29(36)34(2)28(18-22-10-13-23-8-6-7-9-24(23)16-22)31(38)35(3)27(30(33)37)17-21-11-14-26(39-4)15-12-21/h6-16,25,27-28H,5,17-20,32H2,1-4H3,(H2,33,37)/p+1 |
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| InChIKey | DBLXOTQDJPUTNX-UHFFFAOYSA-O |
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| XLogP | 1.81 |
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| TPSA | 129.81 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 549.69 |
| LogP ≤ 5 | 1.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [2-[[2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]azanium?
The IUPAC name of [2-[[2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]azanium (CID 163509473) is [2-[[2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]azanium.
What is the SMILES notation for [2-[[2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]azanium?
The canonical SMILES for [2-[[2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]azanium is CCC(N)COCC(=O)N(C)C(Cc1ccc2ccccc2c1)C(=O)N(C)C(Cc1ccc(OC)cc1)C([NH3+])=O.
What is the InChIKey of [2-[[2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]azanium?
The InChIKey is DBLXOTQDJPUTNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H40N4O5/c1-5-25(32)19-40-20-29(36)34(2)28(18-22-10-13-23-8-6-7-9-24(23)16-22)31(38)35(3)27(30(33)37)17-21-11-14-26(39-4)15-12-21/h6-16,25,27-28H,5,17-20,32H2,1-4H3,(H2,33,37)/p+1.
What are the key properties of [2-[[2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]azanium?
[2-[[2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]azanium has a molecular weight of 549.69 g/mol, XLogP of 1.81, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]azanium is sourced from PubChem (CID 163509473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).