About (2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
(2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide (PubChem CID 118899141) has the molecular formula C32H40N4O4
and a molecular weight of 544.70 g/mol. Its IUPAC name is (2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide.
Molecular Properties
| Compound Name | (2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide |
|---|
| PubChem CID | 118899141 |
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| Molecular Formula | C32H40N4O4 |
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| Molecular Weight | 544.70 g/mol |
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| Exact Mass | 544.30 |
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| IUPAC Name | (2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide |
|---|
| SMILES | C[C@@H](CC(=O)NCc1cccc2ccccc12)NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)CCc1ccccc1 |
|---|
| InChI | InChI=1S/C32H40N4O4/c1-22(19-29(38)33-21-25-15-10-14-24-13-8-9-16-26(24)25)34-31(40)27(20-30(39)36-32(2,3)4)35-28(37)18-17-23-11-6-5-7-12-23/h5-16,22,27H,17-21H2,1-4H3,(H,33,38)(H,34,40)(H,35,37)(H,36,39)/t22-,27-/m0/s1 |
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| InChIKey | NILMOKKCRYNYKK-CUNXSJBXSA-N |
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| XLogP | 3.77 |
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| TPSA | 116.40 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 544.70 |
| LogP ≤ 5 | 3.77 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
The IUPAC name of (2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide (CID 118899141) is (2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide.
What is the SMILES notation for (2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
The canonical SMILES for (2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide is C[C@@H](CC(=O)NCc1cccc2ccccc12)NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)CCc1ccccc1.
What is the InChIKey of (2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
The InChIKey is NILMOKKCRYNYKK-CUNXSJBXSA-N. The full InChI is InChI=1S/C32H40N4O4/c1-22(19-29(38)33-21-25-15-10-14-24-13-8-9-16-26(24)25)34-31(40)27(20-30(39)36-32(2,3)4)35-28(37)18-17-23-11-6-5-7-12-23/h5-16,22,27H,17-21H2,1-4H3,(H,33,38)(H,34,40)(H,35,37)(H,36,39)/t22-,27-/m0/s1.
What are the key properties of (2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
(2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide has a molecular weight of 544.70 g/mol, XLogP of 3.77, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide is sourced from PubChem (CID 118899141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).