About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-[bis(2-phenylethyl)amino]-2-methyl-1-oxopropan-2-yl]butanediamide;trihydrochloride
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-[bis(2-phenylethyl)amino]-2-methyl-1-oxopropan-2-yl]butanediamide;trihydrochloride (PubChem CID 173078076) has the molecular formula C28H45Cl3N6O3
and a molecular weight of 620.07 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-[bis(2-phenylethyl)amino]-2-methyl-1-oxopropan-2-yl]butanediamide;trihydrochloride.
Molecular Properties
| Compound Name | (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-[bis(2-phenylethyl)amino]-2-methyl-1-oxopropan-2-yl]butanediamide;trihydrochloride |
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| PubChem CID | 173078076 |
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| Molecular Formula | C28H45Cl3N6O3 |
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| Molecular Weight | 620.07 g/mol |
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| Exact Mass | 618.26 |
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| IUPAC Name | (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-[bis(2-phenylethyl)amino]-2-methyl-1-oxopropan-2-yl]butanediamide;trihydrochloride |
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| SMILES | CC(C)(NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)C(=O)N(CCc1ccccc1)CCc1ccccc1.Cl.Cl.Cl |
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| InChI | InChI=1S/C28H42N6O3.3ClH/c1-28(2,32-26(36)24(31)21-25(35)33(19-15-29)20-16-30)27(37)34(17-13-22-9-5-3-6-10-22)18-14-23-11-7-4-8-12-23;;;/h3-12,24H,13-21,29-31H2,1-2H3,(H,32,36);3*1H/t24-;;;/m0.../s1 |
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| InChIKey | NPDGRCXFJLKJLD-VRMKZKMYSA-N |
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| XLogP | 1.92 |
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| TPSA | 147.78 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 620.07 |
| LogP ≤ 5 | 1.92 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-[bis(2-phenylethyl)amino]-2-methyl-1-oxopropan-2-yl]butanediamide;trihydrochloride?
The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-[bis(2-phenylethyl)amino]-2-methyl-1-oxopropan-2-yl]butanediamide;trihydrochloride (CID 173078076) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-[bis(2-phenylethyl)amino]-2-methyl-1-oxopropan-2-yl]butanediamide;trihydrochloride.
What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-[bis(2-phenylethyl)amino]-2-methyl-1-oxopropan-2-yl]butanediamide;trihydrochloride?
The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-[bis(2-phenylethyl)amino]-2-methyl-1-oxopropan-2-yl]butanediamide;trihydrochloride is CC(C)(NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)C(=O)N(CCc1ccccc1)CCc1ccccc1.Cl.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-[bis(2-phenylethyl)amino]-2-methyl-1-oxopropan-2-yl]butanediamide;trihydrochloride?
The InChIKey is NPDGRCXFJLKJLD-VRMKZKMYSA-N. The full InChI is InChI=1S/C28H42N6O3.3ClH/c1-28(2,32-26(36)24(31)21-25(35)33(19-15-29)20-16-30)27(37)34(17-13-22-9-5-3-6-10-22)18-14-23-11-7-4-8-12-23;;;/h3-12,24H,13-21,29-31H2,1-2H3,(H,32,36);3*1H/t24-;;;/m0.../s1.
What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-[bis(2-phenylethyl)amino]-2-methyl-1-oxopropan-2-yl]butanediamide;trihydrochloride?
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-[bis(2-phenylethyl)amino]-2-methyl-1-oxopropan-2-yl]butanediamide;trihydrochloride has a molecular weight of 620.07 g/mol, XLogP of 1.92, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-[bis(2-phenylethyl)amino]-2-methyl-1-oxopropan-2-yl]butanediamide;trihydrochloride is sourced from PubChem (CID 173078076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).