About (2S)-2-amino-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]-3-pyridin-3-ylpropanamide
(2S)-2-amino-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]-3-pyridin-3-ylpropanamide (PubChem CID 139929187) has the molecular formula C25H28N4O3S2
and a molecular weight of 496.66 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]-3-pyridin-3-ylpropanamide.
Molecular Properties
| Compound Name | (2S)-2-amino-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]-3-pyridin-3-ylpropanamide |
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| PubChem CID | 139929187 |
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| Molecular Formula | C25H28N4O3S2 |
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| Molecular Weight | 496.66 g/mol |
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| Exact Mass | 496.16 |
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| IUPAC Name | (2S)-2-amino-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]-3-pyridin-3-ylpropanamide |
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| SMILES | N[C@@H](Cc1cccnc1)C(=O)Nc1cccc(-c2ccc([C@@]3(CC(=O)NO)CCCCS3)s2)c1 |
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| InChI | InChI=1S/C25H28N4O3S2/c26-20(13-17-5-4-11-27-16-17)24(31)28-19-7-3-6-18(14-19)21-8-9-22(34-21)25(15-23(30)29-32)10-1-2-12-33-25/h3-9,11,14,16,20,32H,1-2,10,12-13,15,26H2,(H,28,31)(H,29,30)/t20-,25-/m0/s1 |
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| InChIKey | KIVSTLRYXVNGSJ-CPJSRVTESA-N |
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| XLogP | 4.33 |
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| TPSA | 117.34 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 496.66 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', '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 (2S)-2-amino-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]-3-pyridin-3-ylpropanamide?
The IUPAC name of (2S)-2-amino-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]-3-pyridin-3-ylpropanamide (CID 139929187) is (2S)-2-amino-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]-3-pyridin-3-ylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]-3-pyridin-3-ylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]-3-pyridin-3-ylpropanamide is N[C@@H](Cc1cccnc1)C(=O)Nc1cccc(-c2ccc([C@@]3(CC(=O)NO)CCCCS3)s2)c1.
What is the InChIKey of (2S)-2-amino-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]-3-pyridin-3-ylpropanamide?
The InChIKey is KIVSTLRYXVNGSJ-CPJSRVTESA-N. The full InChI is InChI=1S/C25H28N4O3S2/c26-20(13-17-5-4-11-27-16-17)24(31)28-19-7-3-6-18(14-19)21-8-9-22(34-21)25(15-23(30)29-32)10-1-2-12-33-25/h3-9,11,14,16,20,32H,1-2,10,12-13,15,26H2,(H,28,31)(H,29,30)/t20-,25-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]-3-pyridin-3-ylpropanamide?
(2S)-2-amino-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]-3-pyridin-3-ylpropanamide has a molecular weight of 496.66 g/mol, XLogP of 4.33, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-[5-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]phenyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 139929187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).