About (2R)-2-[[(2R)-2-[(4-aminophenyl)methyl]-2-carbamoylpyrrolidin-1-yl]-phenylmethoxycarbonylamino]-3-phenylpropanoic acid
(2R)-2-[[(2R)-2-[(4-aminophenyl)methyl]-2-carbamoylpyrrolidin-1-yl]-phenylmethoxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 70186203) has the molecular formula C29H32N4O5
and a molecular weight of 516.60 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[(4-aminophenyl)methyl]-2-carbamoylpyrrolidin-1-yl]-phenylmethoxycarbonylamino]-3-phenylpropanoic acid.
Molecular Properties
| Compound Name | (2R)-2-[[(2R)-2-[(4-aminophenyl)methyl]-2-carbamoylpyrrolidin-1-yl]-phenylmethoxycarbonylamino]-3-phenylpropanoic acid |
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| PubChem CID | 70186203 |
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| Molecular Formula | C29H32N4O5 |
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| Molecular Weight | 516.60 g/mol |
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| Exact Mass | 516.24 |
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| IUPAC Name | (2R)-2-[[(2R)-2-[(4-aminophenyl)methyl]-2-carbamoylpyrrolidin-1-yl]-phenylmethoxycarbonylamino]-3-phenylpropanoic acid |
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| SMILES | NC(=O)[C@]1(Cc2ccc(N)cc2)CCCN1N(C(=O)OCc1ccccc1)[C@H](Cc1ccccc1)C(=O)O |
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| InChI | InChI=1S/C29H32N4O5/c30-24-14-12-22(13-15-24)19-29(27(31)36)16-7-17-32(29)33(28(37)38-20-23-10-5-2-6-11-23)25(26(34)35)18-21-8-3-1-4-9-21/h1-6,8-15,25H,7,16-20,30H2,(H2,31,36)(H,34,35)/t25-,29-/m1/s1 |
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| InChIKey | NWTJPBOZUZWMBP-VAVYLYDRSA-N |
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| XLogP | 3.38 |
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| TPSA | 139.19 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.60 |
| LogP ≤ 5 | 3.38 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[[(2R)-2-[(4-aminophenyl)methyl]-2-carbamoylpyrrolidin-1-yl]-phenylmethoxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-[(4-aminophenyl)methyl]-2-carbamoylpyrrolidin-1-yl]-phenylmethoxycarbonylamino]-3-phenylpropanoic acid (CID 70186203) is (2R)-2-[[(2R)-2-[(4-aminophenyl)methyl]-2-carbamoylpyrrolidin-1-yl]-phenylmethoxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-[(4-aminophenyl)methyl]-2-carbamoylpyrrolidin-1-yl]-phenylmethoxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-[(4-aminophenyl)methyl]-2-carbamoylpyrrolidin-1-yl]-phenylmethoxycarbonylamino]-3-phenylpropanoic acid is NC(=O)[C@]1(Cc2ccc(N)cc2)CCCN1N(C(=O)OCc1ccccc1)[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-2-[(4-aminophenyl)methyl]-2-carbamoylpyrrolidin-1-yl]-phenylmethoxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is NWTJPBOZUZWMBP-VAVYLYDRSA-N. The full InChI is InChI=1S/C29H32N4O5/c30-24-14-12-22(13-15-24)19-29(27(31)36)16-7-17-32(29)33(28(37)38-20-23-10-5-2-6-11-23)25(26(34)35)18-21-8-3-1-4-9-21/h1-6,8-15,25H,7,16-20,30H2,(H2,31,36)(H,34,35)/t25-,29-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-[(4-aminophenyl)methyl]-2-carbamoylpyrrolidin-1-yl]-phenylmethoxycarbonylamino]-3-phenylpropanoic acid?
(2R)-2-[[(2R)-2-[(4-aminophenyl)methyl]-2-carbamoylpyrrolidin-1-yl]-phenylmethoxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 516.60 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-[(4-aminophenyl)methyl]-2-carbamoylpyrrolidin-1-yl]-phenylmethoxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 70186203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).