About N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide
N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide (PubChem CID 146544810) has the molecular formula C34H41N3O2S
and a molecular weight of 555.79 g/mol. Its IUPAC name is N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide.
Molecular Properties
| Compound Name | N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide |
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| PubChem CID | 146544810 |
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| Molecular Formula | C34H41N3O2S |
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| Molecular Weight | 555.79 g/mol |
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| Exact Mass | 555.29 |
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| IUPAC Name | N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide |
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| SMILES | CC(C)(C)NSc1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C34CC5CC(CC(C5)C3)C4)cccc12 |
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| InChI | InChI=1S/C34H41N3O2S/c1-33(2,3)37-40-30-14-8-11-26-27(30)12-7-13-28(26)35-31(38)29(18-22-9-5-4-6-10-22)36-32(39)34-19-23-15-24(20-34)17-25(16-23)21-34/h4-14,23-25,29,37H,15-21H2,1-3H3,(H,35,38)(H,36,39)/t23?,24?,25?,29-,34?/m0/s1 |
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| InChIKey | KGLUQZTWWLJOJN-LKCDSLEMSA-N |
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| XLogP | 7.12 |
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| TPSA | 70.23 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 555.79 |
| LogP ≤ 5 | 7.12 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide (CID 146544810) is N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide is CC(C)(C)NSc1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C34CC5CC(CC(C5)C3)C4)cccc12.
What is the InChIKey of N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide?
The InChIKey is KGLUQZTWWLJOJN-LKCDSLEMSA-N. The full InChI is InChI=1S/C34H41N3O2S/c1-33(2,3)37-40-30-14-8-11-26-27(30)12-7-13-28(26)35-31(38)29(18-22-9-5-4-6-10-22)36-32(39)34-19-23-15-24(20-34)17-25(16-23)21-34/h4-14,23-25,29,37H,15-21H2,1-3H3,(H,35,38)(H,36,39)/t23?,24?,25?,29-,34?/m0/s1.
What are the key properties of N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide?
N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide has a molecular weight of 555.79 g/mol, XLogP of 7.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 146544810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).