About 2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoic acid
2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoic acid (PubChem CID 171354464) has the molecular formula C30H34N4O5
and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoic acid.
Molecular Properties
| Compound Name | 2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoic acid |
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| PubChem CID | 171354464 |
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| Molecular Formula | C30H34N4O5 |
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| Molecular Weight | 530.63 g/mol |
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| Exact Mass | 530.25 |
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| IUPAC Name | 2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoic acid |
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| SMILES | NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)Nc1ccccc1C(=O)O |
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| InChI | InChI=1S/C30H34N4O5/c31-17-6-5-15-25(28(36)32-24-14-4-3-13-23(24)30(38)39)33-29(37)26-16-8-18-34(26)27(35)19-21-11-7-10-20-9-1-2-12-22(20)21/h1-4,7,9-14,25-26H,5-6,8,15-19,31H2,(H,32,36)(H,33,37)(H,38,39)/t25-,26-/m0/s1 |
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| InChIKey | QOTPYMVOJJMUGG-UIOOFZCWSA-N |
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| XLogP | 3.32 |
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| TPSA | 141.83 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.63 |
| LogP ≤ 5 | 3.32 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
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 2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoic acid?
The IUPAC name of 2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoic acid (CID 171354464) is 2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoic acid is NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoic acid?
The InChIKey is QOTPYMVOJJMUGG-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H34N4O5/c31-17-6-5-15-25(28(36)32-24-14-4-3-13-23(24)30(38)39)33-29(37)26-16-8-18-34(26)27(35)19-21-11-7-10-20-9-1-2-12-22(20)21/h1-4,7,9-14,25-26H,5-6,8,15-19,31H2,(H,32,36)(H,33,37)(H,38,39)/t25-,26-/m0/s1.
What are the key properties of 2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoic acid?
2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoic acid has a molecular weight of 530.63 g/mol, XLogP of 3.32, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]benzoic acid is sourced from PubChem (CID 171354464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).