About 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid (PubChem CID 70110031) has the molecular formula C25H35N5O3
and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid |
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| PubChem CID | 70110031 |
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| Molecular Formula | C25H35N5O3 |
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| Molecular Weight | 453.59 g/mol |
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| Exact Mass | 453.27 |
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| IUPAC Name | 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid |
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| SMILES | [H]/N=C(\N)c1ccc2cc(CCC3CC(C)CN3C(=O)[C@H]3CCCN3CC(=O)O)n(CC)c2c1 |
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| InChI | InChI=1S/C25H35N5O3/c1-3-29-20(12-17-6-7-18(24(26)27)13-22(17)29)9-8-19-11-16(2)14-30(19)25(33)21-5-4-10-28(21)15-23(31)32/h6-7,12-13,16,19,21H,3-5,8-11,14-15H2,1-2H3,(H3,26,27)(H,31,32)/t16?,19?,21-/m1/s1 |
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| InChIKey | IENBNUSOOJQKFM-VFIGECHUSA-N |
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| XLogP | 2.66 |
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| TPSA | 115.65 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 453.59 |
| LogP ≤ 5 | 2.66 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid (CID 70110031) is 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid is [H]/N=C(\N)c1ccc2cc(CCC3CC(C)CN3C(=O)[C@H]3CCCN3CC(=O)O)n(CC)c2c1.
What is the InChIKey of 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is IENBNUSOOJQKFM-VFIGECHUSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-3-29-20(12-17-6-7-18(24(26)27)13-22(17)29)9-8-19-11-16(2)14-30(19)25(33)21-5-4-10-28(21)15-23(31)32/h6-7,12-13,16,19,21H,3-5,8-11,14-15H2,1-2H3,(H3,26,27)(H,31,32)/t16?,19?,21-/m1/s1.
What are the key properties of 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 453.59 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 70110031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).