About 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide
3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide (PubChem CID 167210958) has the molecular formula C21H29N5O3
and a molecular weight of 399.50 g/mol. Its IUPAC name is 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide.
Molecular Properties
| Compound Name | 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide |
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| PubChem CID | 167210958 |
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| Molecular Formula | C21H29N5O3 |
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| Molecular Weight | 399.50 g/mol |
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| Exact Mass | 399.23 |
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| IUPAC Name | 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide |
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| SMILES | CNC/C(N)=C/N(N)C(CC(=O)NO)Cc1cccc(-c2ccc(CO)cc2)c1 |
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| InChI | InChI=1S/C21H29N5O3/c1-24-12-19(22)13-26(23)20(11-21(28)25-29)10-16-3-2-4-18(9-16)17-7-5-15(14-27)6-8-17/h2-9,13,20,24,27,29H,10-12,14,22-23H2,1H3,(H,25,28)/b19-13- |
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| InChIKey | ZNHJNOFBOIXRFA-UYRXBGFRSA-N |
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| XLogP | 0.85 |
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| TPSA | 136.87 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 399.50 |
| LogP ≤ 5 | 0.85 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide?
The IUPAC name of 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide (CID 167210958) is 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide.
What is the SMILES notation for 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide?
The canonical SMILES for 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide is CNC/C(N)=C/N(N)C(CC(=O)NO)Cc1cccc(-c2ccc(CO)cc2)c1.
What is the InChIKey of 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide?
The InChIKey is ZNHJNOFBOIXRFA-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-24-12-19(22)13-26(23)20(11-21(28)25-29)10-16-3-2-4-18(9-16)17-7-5-15(14-27)6-8-17/h2-9,13,20,24,27,29H,10-12,14,22-23H2,1H3,(H,25,28)/b19-13-.
What are the key properties of 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide?
3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide has a molecular weight of 399.50 g/mol, XLogP of 0.85, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide is sourced from PubChem (CID 167210958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).