About tert-butyl N-[(2S)-1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate
tert-butyl N-[(2S)-1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate (PubChem CID 131736129) has the molecular formula C27H31BrN4O5
and a molecular weight of 571.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(2S)-1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate |
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| PubChem CID | 131736129 |
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| Molecular Formula | C27H31BrN4O5 |
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| Molecular Weight | 571.47 g/mol |
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| Exact Mass | 570.15 |
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| IUPAC Name | tert-butyl N-[(2S)-1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate |
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| SMILES | CC(C)(C)OC(=O)N[C@@H](CCOCc1ccccc1)C(=O)Nn1ccc(Br)c1C(=O)Nc1ccccc1 |
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| InChI | InChI=1S/C27H31BrN4O5/c1-27(2,3)37-26(35)30-22(15-17-36-18-19-10-6-4-7-11-19)24(33)31-32-16-14-21(28)23(32)25(34)29-20-12-8-5-9-13-20/h4-14,16,22H,15,17-18H2,1-3H3,(H,29,34)(H,30,35)(H,31,33)/t22-/m0/s1 |
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| InChIKey | XSJWOVQJZPGWBR-QFIPXVFZSA-N |
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| XLogP | 5.07 |
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| TPSA | 110.69 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.47 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(2S)-1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate (CID 131736129) is tert-butyl N-[(2S)-1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCOCc1ccccc1)C(=O)Nn1ccc(Br)c1C(=O)Nc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate?
The InChIKey is XSJWOVQJZPGWBR-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31BrN4O5/c1-27(2,3)37-26(35)30-22(15-17-36-18-19-10-6-4-7-11-19)24(33)31-32-16-14-21(28)23(32)25(34)29-20-12-8-5-9-13-20/h4-14,16,22H,15,17-18H2,1-3H3,(H,29,34)(H,30,35)(H,31,33)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate has a molecular weight of 571.47 g/mol, XLogP of 5.07, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate is sourced from PubChem (CID 131736129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).