About (3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
(3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid (PubChem CID 70060552) has the molecular formula C21H31N5O6
and a molecular weight of 449.51 g/mol. Its IUPAC name is (3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid.
Molecular Properties
| Compound Name | (3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid |
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| PubChem CID | 70060552 |
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| Molecular Formula | C21H31N5O6 |
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| Molecular Weight | 449.51 g/mol |
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| Exact Mass | 449.23 |
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| IUPAC Name | (3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid |
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| SMILES | COc1ccc(CC(=O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCN=C(N)N)cc1 |
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| InChI | InChI=1S/C21H31N5O6/c1-32-15-9-7-14(8-10-15)12-18(28)26-20(31)16(13-19(29)30)25-17(27)6-4-2-3-5-11-24-21(22)23/h7-10,16H,2-6,11-13H2,1H3,(H,25,27)(H,29,30)(H4,22,23,24)(H,26,28,31)/t16-/m0/s1 |
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| InChIKey | JZNMCXHLQQQBJH-INIZCTEOSA-N |
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| XLogP | 0.06 |
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| TPSA | 186.20 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 449.51 |
| LogP ≤ 5 | 0.06 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid (CID 70060552) is (3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid is COc1ccc(CC(=O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCN=C(N)N)cc1.
What is the InChIKey of (3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid?
The InChIKey is JZNMCXHLQQQBJH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31N5O6/c1-32-15-9-7-14(8-10-15)12-18(28)26-20(31)16(13-19(29)30)25-17(27)6-4-2-3-5-11-24-21(22)23/h7-10,16H,2-6,11-13H2,1H3,(H,25,27)(H,29,30)(H4,22,23,24)(H,26,28,31)/t16-/m0/s1.
What are the key properties of (3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid?
(3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid has a molecular weight of 449.51 g/mol, XLogP of 0.06, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70060552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).