About (2S)-N-cyclopentyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-thiophen-2-ylacetamide
(2S)-N-cyclopentyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-thiophen-2-ylacetamide (PubChem CID 1143544) has the molecular formula C29H31FN6O2S
and a molecular weight of 546.67 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-thiophen-2-ylacetamide.
Molecular Properties
| Compound Name | (2S)-N-cyclopentyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-thiophen-2-ylacetamide |
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| PubChem CID | 1143544 |
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| Molecular Formula | C29H31FN6O2S |
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| Molecular Weight | 546.67 g/mol |
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| Exact Mass | 546.22 |
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| IUPAC Name | (2S)-N-cyclopentyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-thiophen-2-ylacetamide |
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| SMILES | Cc1ccccc1CCN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@@H](C(=O)NC1CCCC1)c1cccs1 |
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| InChI | InChI=1S/C29H31FN6O2S/c1-20-7-2-3-8-21(20)16-17-35(27(25-11-6-18-39-25)29(38)31-24-9-4-5-10-24)26(37)19-36-33-28(32-34-36)22-12-14-23(30)15-13-22/h2-3,6-8,11-15,18,24,27H,4-5,9-10,16-17,19H2,1H3,(H,31,38)/t27-/m1/s1 |
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| InChIKey | OCAKDBVISAYXRR-HHHXNRCGSA-N |
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| XLogP | 4.72 |
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| TPSA | 93.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 546.67 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-N-cyclopentyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-thiophen-2-ylacetamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-thiophen-2-ylacetamide (CID 1143544) is (2S)-N-cyclopentyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-thiophen-2-ylacetamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-thiophen-2-ylacetamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-thiophen-2-ylacetamide is Cc1ccccc1CCN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@@H](C(=O)NC1CCCC1)c1cccs1.
What is the InChIKey of (2S)-N-cyclopentyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-thiophen-2-ylacetamide?
The InChIKey is OCAKDBVISAYXRR-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H31FN6O2S/c1-20-7-2-3-8-21(20)16-17-35(27(25-11-6-18-39-25)29(38)31-24-9-4-5-10-24)26(37)19-36-33-28(32-34-36)22-12-14-23(30)15-13-22/h2-3,6-8,11-15,18,24,27H,4-5,9-10,16-17,19H2,1H3,(H,31,38)/t27-/m1/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-thiophen-2-ylacetamide?
(2S)-N-cyclopentyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-thiophen-2-ylacetamide has a molecular weight of 546.67 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 1143544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).