About (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid
(2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid (PubChem CID 163894721) has the molecular formula C26H29IN2O3S
and a molecular weight of 576.50 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid |
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| PubChem CID | 163894721 |
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| Molecular Formula | C26H29IN2O3S |
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| Molecular Weight | 576.50 g/mol |
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| Exact Mass | 576.09 |
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| IUPAC Name | (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid |
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| SMILES | CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](I)CS)cc1-c1cccc2ccccc12)C(=O)O |
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| InChI | InChI=1S/C26H29IN2O3S/c1-16(2)12-24(26(31)32)29-25(30)22-11-10-19(28-14-18(27)15-33)13-23(22)21-9-5-7-17-6-3-4-8-20(17)21/h3-11,13,16,18,24,28,33H,12,14-15H2,1-2H3,(H,29,30)(H,31,32)/t18-,24+/m1/s1 |
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| InChIKey | QEPZEKDCNLBEFF-KOSHJBKYSA-N |
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| XLogP | 5.88 |
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| TPSA | 78.43 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.50 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid (CID 163894721) is (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](I)CS)cc1-c1cccc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid?
The InChIKey is QEPZEKDCNLBEFF-KOSHJBKYSA-N. The full InChI is InChI=1S/C26H29IN2O3S/c1-16(2)12-24(26(31)32)29-25(30)22-11-10-19(28-14-18(27)15-33)13-23(22)21-9-5-7-17-6-3-4-8-20(17)21/h3-11,13,16,18,24,28,33H,12,14-15H2,1-2H3,(H,29,30)(H,31,32)/t18-,24+/m1/s1.
What are the key properties of (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid has a molecular weight of 576.50 g/mol, XLogP of 5.88, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 163894721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).