About acetic acid;(2S)-N-[(2S)-4-amino-1-(benzylamino)-1-oxobutan-2-yl]-1-(3-aminopropanoyl)pyrrolidine-2-carboxamide
acetic acid;(2S)-N-[(2S)-4-amino-1-(benzylamino)-1-oxobutan-2-yl]-1-(3-aminopropanoyl)pyrrolidine-2-carboxamide (PubChem CID 71465152) has the molecular formula C23H37N5O7
and a molecular weight of 495.58 g/mol. Its IUPAC name is acetic acid;(2S)-N-[(2S)-4-amino-1-(benzylamino)-1-oxobutan-2-yl]-1-(3-aminopropanoyl)pyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | acetic acid;(2S)-N-[(2S)-4-amino-1-(benzylamino)-1-oxobutan-2-yl]-1-(3-aminopropanoyl)pyrrolidine-2-carboxamide |
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| PubChem CID | 71465152 |
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| Molecular Formula | C23H37N5O7 |
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| Molecular Weight | 495.58 g/mol |
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| Exact Mass | 495.27 |
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| IUPAC Name | acetic acid;(2S)-N-[(2S)-4-amino-1-(benzylamino)-1-oxobutan-2-yl]-1-(3-aminopropanoyl)pyrrolidine-2-carboxamide |
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| SMILES | CC(=O)O.CC(=O)O.NCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCN)C(=O)NCc1ccccc1 |
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| InChI | InChI=1S/C19H29N5O3.2C2H4O2/c20-10-8-15(18(26)22-13-14-5-2-1-3-6-14)23-19(27)16-7-4-12-24(16)17(25)9-11-21;2*1-2(3)4/h1-3,5-6,15-16H,4,7-13,20-21H2,(H,22,26)(H,23,27);2*1H3,(H,3,4)/t15-,16-;;/m0../s1 |
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| InChIKey | HSUGRPOJOBRRBK-SXBSVMRRSA-N |
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| XLogP | -0.34 |
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| TPSA | 205.15 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 495.58 |
| LogP ≤ 5 | -0.34 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of acetic acid;(2S)-N-[(2S)-4-amino-1-(benzylamino)-1-oxobutan-2-yl]-1-(3-aminopropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of acetic acid;(2S)-N-[(2S)-4-amino-1-(benzylamino)-1-oxobutan-2-yl]-1-(3-aminopropanoyl)pyrrolidine-2-carboxamide (CID 71465152) is acetic acid;(2S)-N-[(2S)-4-amino-1-(benzylamino)-1-oxobutan-2-yl]-1-(3-aminopropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for acetic acid;(2S)-N-[(2S)-4-amino-1-(benzylamino)-1-oxobutan-2-yl]-1-(3-aminopropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for acetic acid;(2S)-N-[(2S)-4-amino-1-(benzylamino)-1-oxobutan-2-yl]-1-(3-aminopropanoyl)pyrrolidine-2-carboxamide is CC(=O)O.CC(=O)O.NCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCN)C(=O)NCc1ccccc1.
What is the InChIKey of acetic acid;(2S)-N-[(2S)-4-amino-1-(benzylamino)-1-oxobutan-2-yl]-1-(3-aminopropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is HSUGRPOJOBRRBK-SXBSVMRRSA-N. The full InChI is InChI=1S/C19H29N5O3.2C2H4O2/c20-10-8-15(18(26)22-13-14-5-2-1-3-6-14)23-19(27)16-7-4-12-24(16)17(25)9-11-21;2*1-2(3)4/h1-3,5-6,15-16H,4,7-13,20-21H2,(H,22,26)(H,23,27);2*1H3,(H,3,4)/t15-,16-;;/m0../s1.
What are the key properties of acetic acid;(2S)-N-[(2S)-4-amino-1-(benzylamino)-1-oxobutan-2-yl]-1-(3-aminopropanoyl)pyrrolidine-2-carboxamide?
acetic acid;(2S)-N-[(2S)-4-amino-1-(benzylamino)-1-oxobutan-2-yl]-1-(3-aminopropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 495.58 g/mol, XLogP of -0.34, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S)-N-[(2S)-4-amino-1-(benzylamino)-1-oxobutan-2-yl]-1-(3-aminopropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71465152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).