About tert-butyl N-[5-[[2-(3-chloro-4-cyanophenyl)acetyl]-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]pentyl]carbamate
tert-butyl N-[5-[[2-(3-chloro-4-cyanophenyl)acetyl]-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]pentyl]carbamate (PubChem CID 168923885) has the molecular formula C26H33ClN4O4
and a molecular weight of 501.03 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-(3-chloro-4-cyanophenyl)acetyl]-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]pentyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[5-[[2-(3-chloro-4-cyanophenyl)acetyl]-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]pentyl]carbamate |
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| PubChem CID | 168923885 |
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| Molecular Formula | C26H33ClN4O4 |
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| Molecular Weight | 501.03 g/mol |
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| Exact Mass | 500.22 |
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| IUPAC Name | tert-butyl N-[5-[[2-(3-chloro-4-cyanophenyl)acetyl]-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]pentyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)NCCCCCN(C[C@@H](O)c1cccnc1)C(=O)Cc1ccc(C#N)c(Cl)c1 |
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| InChI | InChI=1S/C26H33ClN4O4/c1-26(2,3)35-25(34)30-12-5-4-6-13-31(18-23(32)21-8-7-11-29-17-21)24(33)15-19-9-10-20(16-28)22(27)14-19/h7-11,14,17,23,32H,4-6,12-13,15,18H2,1-3H3,(H,30,34)/t23-/m1/s1 |
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| InChIKey | KKFFPNPOOFJGQC-HSZRJFAPSA-N |
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| XLogP | 4.41 |
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| TPSA | 115.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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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 | 501.03 |
| LogP ≤ 5 | 4.41 |
| H-Bond Donors ≤ 5 | 2 |
| 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-[5-[[2-(3-chloro-4-cyanophenyl)acetyl]-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[2-(3-chloro-4-cyanophenyl)acetyl]-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]pentyl]carbamate (CID 168923885) is tert-butyl N-[5-[[2-(3-chloro-4-cyanophenyl)acetyl]-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[2-(3-chloro-4-cyanophenyl)acetyl]-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[2-(3-chloro-4-cyanophenyl)acetyl]-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCN(C[C@@H](O)c1cccnc1)C(=O)Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of tert-butyl N-[5-[[2-(3-chloro-4-cyanophenyl)acetyl]-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]pentyl]carbamate?
The InChIKey is KKFFPNPOOFJGQC-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H33ClN4O4/c1-26(2,3)35-25(34)30-12-5-4-6-13-31(18-23(32)21-8-7-11-29-17-21)24(33)15-19-9-10-20(16-28)22(27)14-19/h7-11,14,17,23,32H,4-6,12-13,15,18H2,1-3H3,(H,30,34)/t23-/m1/s1.
What are the key properties of tert-butyl N-[5-[[2-(3-chloro-4-cyanophenyl)acetyl]-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]pentyl]carbamate?
tert-butyl N-[5-[[2-(3-chloro-4-cyanophenyl)acetyl]-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]pentyl]carbamate has a molecular weight of 501.03 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-(3-chloro-4-cyanophenyl)acetyl]-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]pentyl]carbamate is sourced from PubChem (CID 168923885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).