About 2-[[(1R)-2-[(2R)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-2-yl]-2-oxo-1-phenylethyl]amino]acetic acid
2-[[(1R)-2-[(2R)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-2-yl]-2-oxo-1-phenylethyl]amino]acetic acid (PubChem CID 70236983) has the molecular formula C27H33N5O3
and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-[[(1R)-2-[(2R)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-2-yl]-2-oxo-1-phenylethyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[(1R)-2-[(2R)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-2-yl]-2-oxo-1-phenylethyl]amino]acetic acid |
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| PubChem CID | 70236983 |
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| Molecular Formula | C27H33N5O3 |
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| Molecular Weight | 475.59 g/mol |
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| Exact Mass | 475.26 |
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| IUPAC Name | 2-[[(1R)-2-[(2R)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-2-yl]-2-oxo-1-phenylethyl]amino]acetic acid |
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| SMILES | [H]/N=C(\N)c1ccc2cc(CC[C@@]3(C(=O)[C@H](NCC(=O)O)c4ccccc4)CCCN3)n(CC)c2c1 |
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| InChI | InChI=1S/C27H33N5O3/c1-2-32-21(15-19-9-10-20(26(28)29)16-22(19)32)11-13-27(12-6-14-31-27)25(35)24(30-17-23(33)34)18-7-4-3-5-8-18/h3-5,7-10,15-16,24,30-31H,2,6,11-14,17H2,1H3,(H3,28,29)(H,33,34)/t24-,27-/m1/s1 |
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| InChIKey | NDQHWJYFRYRWMI-SHQCIBLASA-N |
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| XLogP | 2.98 |
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| TPSA | 133.23 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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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 | 475.59 |
| LogP ≤ 5 | 2.98 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[[(1R)-2-[(2R)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-2-yl]-2-oxo-1-phenylethyl]amino]acetic acid?
The IUPAC name of 2-[[(1R)-2-[(2R)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-2-yl]-2-oxo-1-phenylethyl]amino]acetic acid (CID 70236983) is 2-[[(1R)-2-[(2R)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-2-yl]-2-oxo-1-phenylethyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1R)-2-[(2R)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-2-yl]-2-oxo-1-phenylethyl]amino]acetic acid?
The canonical SMILES for 2-[[(1R)-2-[(2R)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-2-yl]-2-oxo-1-phenylethyl]amino]acetic acid is [H]/N=C(\N)c1ccc2cc(CC[C@@]3(C(=O)[C@H](NCC(=O)O)c4ccccc4)CCCN3)n(CC)c2c1.
What is the InChIKey of 2-[[(1R)-2-[(2R)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-2-yl]-2-oxo-1-phenylethyl]amino]acetic acid?
The InChIKey is NDQHWJYFRYRWMI-SHQCIBLASA-N. The full InChI is InChI=1S/C27H33N5O3/c1-2-32-21(15-19-9-10-20(26(28)29)16-22(19)32)11-13-27(12-6-14-31-27)25(35)24(30-17-23(33)34)18-7-4-3-5-8-18/h3-5,7-10,15-16,24,30-31H,2,6,11-14,17H2,1H3,(H3,28,29)(H,33,34)/t24-,27-/m1/s1.
What are the key properties of 2-[[(1R)-2-[(2R)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-2-yl]-2-oxo-1-phenylethyl]amino]acetic acid?
2-[[(1R)-2-[(2R)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-2-yl]-2-oxo-1-phenylethyl]amino]acetic acid has a molecular weight of 475.59 g/mol, XLogP of 2.98, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-2-[(2R)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-2-yl]-2-oxo-1-phenylethyl]amino]acetic acid is sourced from PubChem (CID 70236983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).