About (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]propanamide
(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]propanamide (PubChem CID 54767556) has the molecular formula C16H29N7O4
and a molecular weight of 383.45 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]propanamide.
Molecular Properties
| Compound Name | (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]propanamide |
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| PubChem CID | 54767556 |
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| Molecular Formula | C16H29N7O4 |
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| Molecular Weight | 383.45 g/mol |
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| Exact Mass | 383.23 |
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| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]propanamide |
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| SMILES | [H]/N=C(\N)N1CCC([C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(N)=O)CC1 |
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| InChI | InChI=1S/C16H29N7O4/c1-8(13(17)25)21-15(27)12(22-14(26)9(2)20-10(3)24)11-4-6-23(7-5-11)16(18)19/h8-9,11-12H,4-7H2,1-3H3,(H2,17,25)(H3,18,19)(H,20,24)(H,21,27)(H,22,26)/t8-,9-,12-/m0/s1 |
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| InChIKey | NLMGSMFPNGNURW-AUTRQRHGSA-N |
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| XLogP | -2.41 |
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| TPSA | 183.50 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 383.45 |
| LogP ≤ 5 | -2.41 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'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 (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]propanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]propanamide (CID 54767556) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]propanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]propanamide is [H]/N=C(\N)N1CCC([C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(N)=O)CC1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]propanamide?
The InChIKey is NLMGSMFPNGNURW-AUTRQRHGSA-N. The full InChI is InChI=1S/C16H29N7O4/c1-8(13(17)25)21-15(27)12(22-14(26)9(2)20-10(3)24)11-4-6-23(7-5-11)16(18)19/h8-9,11-12H,4-7H2,1-3H3,(H2,17,25)(H3,18,19)(H,20,24)(H,21,27)(H,22,26)/t8-,9-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]propanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]propanamide has a molecular weight of 383.45 g/mol, XLogP of -2.41, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]propanamide is sourced from PubChem (CID 54767556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).