About benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 118734293) has the molecular formula C31H35N5O4
and a molecular weight of 541.65 g/mol. Its IUPAC name is benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate.
Molecular Properties
| Compound Name | benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate |
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| PubChem CID | 118734293 |
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| Molecular Formula | C31H35N5O4 |
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| Molecular Weight | 541.65 g/mol |
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| Exact Mass | 541.27 |
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| IUPAC Name | benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate |
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| SMILES | CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1N |
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| InChI | InChI=1S/C31H35N5O4/c1-2-3-12-24(32)30(38)35-27-15-14-21(16-25(27)33)29(37)36-28(31(39)40-19-20-9-5-4-6-10-20)17-22-18-34-26-13-8-7-11-23(22)26/h4-11,13-16,18,24,28,34H,2-3,12,17,19,32-33H2,1H3,(H,35,38)(H,36,37)/t24-,28-/m0/s1 |
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| InChIKey | LCOBAHRSJLHENC-CUBQBAPOSA-N |
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| XLogP | 4.29 |
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| TPSA | 152.33 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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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 |
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| MW ≤ 500 | 541.65 |
| LogP ≤ 5 | 4.29 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 118734293) is benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate is CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1N.
What is the InChIKey of benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is LCOBAHRSJLHENC-CUBQBAPOSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-2-3-12-24(32)30(38)35-27-15-14-21(16-25(27)33)29(37)36-28(31(39)40-19-20-9-5-4-6-10-20)17-22-18-34-26-13-8-7-11-23(22)26/h4-11,13-16,18,24,28,34H,2-3,12,17,19,32-33H2,1H3,(H,35,38)(H,36,37)/t24-,28-/m0/s1.
What are the key properties of benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 541.65 g/mol, XLogP of 4.29, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[3-amino-4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 118734293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).