About (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)pentanediamide
(2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)pentanediamide (PubChem CID 118234446) has the molecular formula C33H42N4O5
and a molecular weight of 574.72 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)pentanediamide.
Molecular Properties
| Compound Name | (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)pentanediamide |
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| PubChem CID | 118234446 |
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| Molecular Formula | C33H42N4O5 |
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| Molecular Weight | 574.72 g/mol |
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| Exact Mass | 574.32 |
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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)pentanediamide |
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| SMILES | COC[C@H](NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12 |
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| InChI | InChI=1S/C33H42N4O5/c1-33(2,3)37-30(39)20-18-27(35-29(38)19-17-23-11-6-5-7-12-23)32(41)36-28(22-42-4)31(40)34-21-25-15-10-14-24-13-8-9-16-26(24)25/h5-16,27-28H,17-22H2,1-4H3,(H,34,40)(H,35,38)(H,36,41)(H,37,39)/t27-,28-/m0/s1 |
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| InChIKey | JGBHPVNERAEAAG-NSOVKSMOSA-N |
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| XLogP | 3.40 |
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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 | 14 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 574.72 |
| LogP ≤ 5 | 3.40 |
| 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)pentanediamide?
The IUPAC name of (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)pentanediamide (CID 118234446) is (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)pentanediamide.
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)pentanediamide?
The canonical SMILES for (2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)pentanediamide is COC[C@H](NC(=O)[C@H](CCC(=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)pentanediamide?
The InChIKey is JGBHPVNERAEAAG-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H42N4O5/c1-33(2,3)37-30(39)20-18-27(35-29(38)19-17-23-11-6-5-7-12-23)32(41)36-28(22-42-4)31(40)34-21-25-15-10-14-24-13-8-9-16-26(24)25/h5-16,27-28H,17-22H2,1-4H3,(H,34,40)(H,35,38)(H,36,41)(H,37,39)/t27-,28-/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)pentanediamide?
(2S)-N'-tert-butyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)pentanediamide has a molecular weight of 574.72 g/mol, XLogP of 3.40, 14 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)pentanediamide is sourced from PubChem (CID 118234446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).