About (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
(2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide (PubChem CID 118234445) has the molecular formula C32H40N4O5
and a molecular weight of 560.70 g/mol. Its IUPAC name is (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide.
Molecular Properties
| Compound Name | (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide |
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| PubChem CID | 118234445 |
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| Molecular Formula | C32H40N4O5 |
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| Molecular Weight | 560.70 g/mol |
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| Exact Mass | 560.30 |
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| IUPAC Name | (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide |
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| SMILES | COC[C@H](NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12 |
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| InChI | InChI=1S/C32H40N4O5/c1-32(2,3)36-29(38)19-26(34-28(37)18-17-22-11-6-5-7-12-22)31(40)35-27(21-41-4)30(39)33-20-24-15-10-14-23-13-8-9-16-25(23)24/h5-16,26-27H,17-21H2,1-4H3,(H,33,39)(H,34,37)(H,35,40)(H,36,38)/t26-,27-/m0/s1 |
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| InChIKey | GZFFSQNYXGCHKO-SVBPBHIXSA-N |
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| XLogP | 3.01 |
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| TPSA | 125.63 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 560.70 |
| LogP ≤ 5 | 3.01 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
The IUPAC name of (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide (CID 118234445) is (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide.
What is the SMILES notation for (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
The canonical SMILES for (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide is COC[C@H](NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12.
What is the InChIKey of (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
The InChIKey is GZFFSQNYXGCHKO-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-32(2,3)36-29(38)19-26(34-28(37)18-17-22-11-6-5-7-12-22)31(40)35-27(21-41-4)30(39)33-20-24-15-10-14-23-13-8-9-16-25(23)24/h5-16,26-27H,17-21H2,1-4H3,(H,33,39)(H,34,37)(H,35,40)(H,36,38)/t26-,27-/m0/s1.
What are the key properties of (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
(2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide has a molecular weight of 560.70 g/mol, XLogP of 3.01, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide is sourced from PubChem (CID 118234445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).