About ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate
ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate (PubChem CID 91564177) has the molecular formula C30H34N4O6
and a molecular weight of 546.62 g/mol. Its IUPAC name is ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate.
Molecular Properties
| Compound Name | ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate |
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| PubChem CID | 91564177 |
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| Molecular Formula | C30H34N4O6 |
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| Molecular Weight | 546.62 g/mol |
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| Exact Mass | 546.25 |
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| IUPAC Name | ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate |
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| SMILES | CCOC(=O)C=C[C@H](CCC(N)=O)N(NC(=O)c1ccc(-c2ccccc2OC)[nH]1)C(=O)CCc1ccccc1 |
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| InChI | InChI=1S/C30H34N4O6/c1-3-40-29(37)20-15-22(14-18-27(31)35)34(28(36)19-13-21-9-5-4-6-10-21)33-30(38)25-17-16-24(32-25)23-11-7-8-12-26(23)39-2/h4-12,15-17,20,22,32H,3,13-14,18-19H2,1-2H3,(H2,31,35)(H,33,38)/t22-/m0/s1 |
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| InChIKey | UQCUAJWRXFCLGI-QFIPXVFZSA-N |
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| XLogP | 3.55 |
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| TPSA | 143.82 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 546.62 |
| LogP ≤ 5 | 3.55 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate (CID 91564177) is ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate is CCOC(=O)C=C[C@H](CCC(N)=O)N(NC(=O)c1ccc(-c2ccccc2OC)[nH]1)C(=O)CCc1ccccc1.
What is the InChIKey of ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate?
The InChIKey is UQCUAJWRXFCLGI-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H34N4O6/c1-3-40-29(37)20-15-22(14-18-27(31)35)34(28(36)19-13-21-9-5-4-6-10-21)33-30(38)25-17-16-24(32-25)23-11-7-8-12-26(23)39-2/h4-12,15-17,20,22,32H,3,13-14,18-19H2,1-2H3,(H2,31,35)(H,33,38)/t22-/m0/s1.
What are the key properties of ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate?
ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate has a molecular weight of 546.62 g/mol, XLogP of 3.55, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-7-amino-4-[[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoate is sourced from PubChem (CID 91564177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).