About 2-[[3-[[(2S)-1-[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
2-[[3-[[(2S)-1-[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid (PubChem CID 58605086) has the molecular formula C27H44N4O8
and a molecular weight of 552.67 g/mol. Its IUPAC name is 2-[[3-[[(2S)-1-[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[3-[[(2S)-1-[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid |
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| PubChem CID | 58605086 |
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| Molecular Formula | C27H44N4O8 |
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| Molecular Weight | 552.67 g/mol |
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| Exact Mass | 552.32 |
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| IUPAC Name | 2-[[3-[[(2S)-1-[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid |
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| SMILES | CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)C(=O)NCC(=O)O |
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| InChI | InChI=1S/C27H44N4O8/c1-5-10-18(22(34)24(36)28-16-21(32)33)29-23(35)20-13-9-14-31(20)25(37)19(15-17-11-7-6-8-12-17)30-26(38)39-27(2,3)4/h17-20H,5-16H2,1-4H3,(H,28,36)(H,29,35)(H,30,38)(H,32,33)/t18?,19-,20-/m0/s1 |
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| InChIKey | PSUUWYAMKHTEBX-YPJRHXLCSA-N |
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| XLogP | 1.90 |
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| TPSA | 171.21 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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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 | 552.67 |
| LogP ≤ 5 | 1.90 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Analyze 2-[[3-[[(2S)-1-[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[[3-[[(2S)-1-[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[[(2S)-1-[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid (CID 58605086) is 2-[[3-[[(2S)-1-[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[[(2S)-1-[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[[(2S)-1-[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid is CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[3-[[(2S)-1-[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?
The InChIKey is PSUUWYAMKHTEBX-YPJRHXLCSA-N. The full InChI is InChI=1S/C27H44N4O8/c1-5-10-18(22(34)24(36)28-16-21(32)33)29-23(35)20-13-9-14-31(20)25(37)19(15-17-11-7-6-8-12-17)30-26(38)39-27(2,3)4/h17-20H,5-16H2,1-4H3,(H,28,36)(H,29,35)(H,30,38)(H,32,33)/t18?,19-,20-/m0/s1.
What are the key properties of 2-[[3-[[(2S)-1-[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?
2-[[3-[[(2S)-1-[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid has a molecular weight of 552.67 g/mol, XLogP of 1.90, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(2S)-1-[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid is sourced from PubChem (CID 58605086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).