About (2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
(2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 102214320) has the molecular formula C14H24N8O4
and a molecular weight of 368.40 g/mol. Its IUPAC name is (2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
Molecular Properties
| Compound Name | (2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
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| PubChem CID | 102214320 |
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| Molecular Formula | C14H24N8O4 |
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| Molecular Weight | 368.40 g/mol |
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| Exact Mass | 368.19 |
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| IUPAC Name | (2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
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| SMILES | NCCN(C(=O)Cn1ccc(N)nc1=O)[C@H](CCCN=C(N)N)C(=O)O |
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| InChI | InChI=1S/C14H24N8O4/c15-4-7-22(9(12(24)25)2-1-5-19-13(17)18)11(23)8-21-6-3-10(16)20-14(21)26/h3,6,9H,1-2,4-5,7-8,15H2,(H,24,25)(H2,16,20,26)(H4,17,18,19)/t9-/m1/s1 |
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| InChIKey | OIOLRWKJRNMEPG-SECBINFHSA-N |
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| XLogP | -2.88 |
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| TPSA | 208.94 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 26 |
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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 | 368.40 |
| LogP ≤ 5 | -2.88 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 8 |
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 (2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 102214320) is (2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NCCN(C(=O)Cn1ccc(N)nc1=O)[C@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is OIOLRWKJRNMEPG-SECBINFHSA-N. The full InChI is InChI=1S/C14H24N8O4/c15-4-7-22(9(12(24)25)2-1-5-19-13(17)18)11(23)8-21-6-3-10(16)20-14(21)26/h3,6,9H,1-2,4-5,7-8,15H2,(H,24,25)(H2,16,20,26)(H4,17,18,19)/t9-/m1/s1.
What are the key properties of (2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 368.40 g/mol, XLogP of -2.88, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 102214320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).