About carboxymethyl-[(2R)-3-cyclohexyl-1-[(2S)-2-[3-(diaminomethylamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]azanium
carboxymethyl-[(2R)-3-cyclohexyl-1-[(2S)-2-[3-(diaminomethylamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]azanium (PubChem CID 78224519) has the molecular formula C21H41N6O4+
and a molecular weight of 441.60 g/mol. Its IUPAC name is carboxymethyl-[(2R)-3-cyclohexyl-1-[(2S)-2-[3-(diaminomethylamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]azanium.
Molecular Properties
| Compound Name | carboxymethyl-[(2R)-3-cyclohexyl-1-[(2S)-2-[3-(diaminomethylamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]azanium |
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| PubChem CID | 78224519 |
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| Molecular Formula | C21H41N6O4+ |
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| Molecular Weight | 441.60 g/mol |
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| Exact Mass | 441.32 |
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| IUPAC Name | carboxymethyl-[(2R)-3-cyclohexyl-1-[(2S)-2-[3-(diaminomethylamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]azanium |
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| SMILES | NC(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)O |
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| InChI | InChI=1S/C21H40N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,21,25-26H,1-14,22-23H2,(H,24,30)(H,28,29)/p+1/t16-,17+/m1/s1 |
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| InChIKey | XPKNUEOJTCFTBB-SJORKVTESA-O |
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| XLogP | -1.35 |
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| TPSA | 167.39 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 441.60 |
| LogP ≤ 5 | -1.35 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of carboxymethyl-[(2R)-3-cyclohexyl-1-[(2S)-2-[3-(diaminomethylamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]azanium?
The IUPAC name of carboxymethyl-[(2R)-3-cyclohexyl-1-[(2S)-2-[3-(diaminomethylamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]azanium (CID 78224519) is carboxymethyl-[(2R)-3-cyclohexyl-1-[(2S)-2-[3-(diaminomethylamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for carboxymethyl-[(2R)-3-cyclohexyl-1-[(2S)-2-[3-(diaminomethylamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]azanium?
The canonical SMILES for carboxymethyl-[(2R)-3-cyclohexyl-1-[(2S)-2-[3-(diaminomethylamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]azanium is NC(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)O.
What is the InChIKey of carboxymethyl-[(2R)-3-cyclohexyl-1-[(2S)-2-[3-(diaminomethylamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]azanium?
The InChIKey is XPKNUEOJTCFTBB-SJORKVTESA-O. The full InChI is InChI=1S/C21H40N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,21,25-26H,1-14,22-23H2,(H,24,30)(H,28,29)/p+1/t16-,17+/m1/s1.
What are the key properties of carboxymethyl-[(2R)-3-cyclohexyl-1-[(2S)-2-[3-(diaminomethylamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]azanium?
carboxymethyl-[(2R)-3-cyclohexyl-1-[(2S)-2-[3-(diaminomethylamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]azanium has a molecular weight of 441.60 g/mol, XLogP of -1.35, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[(2R)-3-cyclohexyl-1-[(2S)-2-[3-(diaminomethylamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 78224519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).