About [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophen-2-ylmethyl(thiophen-2-ylsulfonyl)amino]hexyl]carbamic acid
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophen-2-ylmethyl(thiophen-2-ylsulfonyl)amino]hexyl]carbamic acid (PubChem CID 118113437) has the molecular formula C21H31N3O6S3
and a molecular weight of 517.70 g/mol. Its IUPAC name is [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophen-2-ylmethyl(thiophen-2-ylsulfonyl)amino]hexyl]carbamic acid.
Molecular Properties
| Compound Name | [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophen-2-ylmethyl(thiophen-2-ylsulfonyl)amino]hexyl]carbamic acid |
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| PubChem CID | 118113437 |
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| Molecular Formula | C21H31N3O6S3 |
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| Molecular Weight | 517.70 g/mol |
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| Exact Mass | 517.14 |
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| IUPAC Name | [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophen-2-ylmethyl(thiophen-2-ylsulfonyl)amino]hexyl]carbamic acid |
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| SMILES | CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)O)CN(Cc1cccs1)S(=O)(=O)c1cccs1 |
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| InChI | InChI=1S/C21H31N3O6S3/c1-21(2,3)30-20(27)23-16(8-4-5-11-22-19(25)26)14-24(15-17-9-6-12-31-17)33(28,29)18-10-7-13-32-18/h6-7,9-10,12-13,16,22H,4-5,8,11,14-15H2,1-3H3,(H,23,27)(H,25,26)/t16-/m0/s1 |
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| InChIKey | KUXWJLRUOKRPRF-INIZCTEOSA-N |
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| XLogP | 4.33 |
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| TPSA | 125.04 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.70 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophen-2-ylmethyl(thiophen-2-ylsulfonyl)amino]hexyl]carbamic acid?
The IUPAC name of [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophen-2-ylmethyl(thiophen-2-ylsulfonyl)amino]hexyl]carbamic acid (CID 118113437) is [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophen-2-ylmethyl(thiophen-2-ylsulfonyl)amino]hexyl]carbamic acid.
What is the SMILES notation for [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophen-2-ylmethyl(thiophen-2-ylsulfonyl)amino]hexyl]carbamic acid?
The canonical SMILES for [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophen-2-ylmethyl(thiophen-2-ylsulfonyl)amino]hexyl]carbamic acid is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)O)CN(Cc1cccs1)S(=O)(=O)c1cccs1.
What is the InChIKey of [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophen-2-ylmethyl(thiophen-2-ylsulfonyl)amino]hexyl]carbamic acid?
The InChIKey is KUXWJLRUOKRPRF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31N3O6S3/c1-21(2,3)30-20(27)23-16(8-4-5-11-22-19(25)26)14-24(15-17-9-6-12-31-17)33(28,29)18-10-7-13-32-18/h6-7,9-10,12-13,16,22H,4-5,8,11,14-15H2,1-3H3,(H,23,27)(H,25,26)/t16-/m0/s1.
What are the key properties of [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophen-2-ylmethyl(thiophen-2-ylsulfonyl)amino]hexyl]carbamic acid?
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophen-2-ylmethyl(thiophen-2-ylsulfonyl)amino]hexyl]carbamic acid has a molecular weight of 517.70 g/mol, XLogP of 4.33, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophen-2-ylmethyl(thiophen-2-ylsulfonyl)amino]hexyl]carbamic acid is sourced from PubChem (CID 118113437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).