About (2S)-N-(3-amino-1H-indazol-6-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide
(2S)-N-(3-amino-1H-indazol-6-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide (PubChem CID 59401943) has the molecular formula C26H22ClN9O2
and a molecular weight of 527.98 g/mol. Its IUPAC name is (2S)-N-(3-amino-1H-indazol-6-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide.
Molecular Properties
| Compound Name | (2S)-N-(3-amino-1H-indazol-6-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide |
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| PubChem CID | 59401943 |
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| Molecular Formula | C26H22ClN9O2 |
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| Molecular Weight | 527.98 g/mol |
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| Exact Mass | 527.16 |
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| IUPAC Name | (2S)-N-(3-amino-1H-indazol-6-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide |
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| SMILES | Nc1n[nH]c2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)ccc12 |
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| InChI | InChI=1S/C26H22ClN9O2/c27-18-7-10-23(36-15-29-34-35-36)17(13-18)6-11-24(37)31-22(12-16-4-2-1-3-5-16)26(38)30-19-8-9-20-21(14-19)32-33-25(20)28/h1-11,13-15,22H,12H2,(H,30,38)(H,31,37)(H3,28,32,33)/b11-6+/t22-/m0/s1 |
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| InChIKey | FPYZHLSIZHYDRL-PQCZLFTGSA-N |
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| XLogP | 3.15 |
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| TPSA | 156.50 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 527.98 |
| LogP ≤ 5 | 3.15 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-N-(3-amino-1H-indazol-6-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(3-amino-1H-indazol-6-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide (CID 59401943) is (2S)-N-(3-amino-1H-indazol-6-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(3-amino-1H-indazol-6-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(3-amino-1H-indazol-6-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide is Nc1n[nH]c2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)ccc12.
What is the InChIKey of (2S)-N-(3-amino-1H-indazol-6-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide?
The InChIKey is FPYZHLSIZHYDRL-PQCZLFTGSA-N. The full InChI is InChI=1S/C26H22ClN9O2/c27-18-7-10-23(36-15-29-34-35-36)17(13-18)6-11-24(37)31-22(12-16-4-2-1-3-5-16)26(38)30-19-8-9-20-21(14-19)32-33-25(20)28/h1-11,13-15,22H,12H2,(H,30,38)(H,31,37)(H3,28,32,33)/b11-6+/t22-/m0/s1.
What are the key properties of (2S)-N-(3-amino-1H-indazol-6-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide?
(2S)-N-(3-amino-1H-indazol-6-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide has a molecular weight of 527.98 g/mol, XLogP of 3.15, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-amino-1H-indazol-6-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 59401943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).