About N-[1-[(4-amino-4-oxobutan-2-yl)amino]-3-(3-chloro-4-methoxyphenyl)-3-hydroxy-1-oxopropan-2-yl]-4-methyl-2-(methylamino)pentanamide
N-[1-[(4-amino-4-oxobutan-2-yl)amino]-3-(3-chloro-4-methoxyphenyl)-3-hydroxy-1-oxopropan-2-yl]-4-methyl-2-(methylamino)pentanamide (PubChem CID 59260616) has the molecular formula C21H33ClN4O5
and a molecular weight of 456.97 g/mol. Its IUPAC name is N-[1-[(4-amino-4-oxobutan-2-yl)amino]-3-(3-chloro-4-methoxyphenyl)-3-hydroxy-1-oxopropan-2-yl]-4-methyl-2-(methylamino)pentanamide.
Molecular Properties
| Compound Name | N-[1-[(4-amino-4-oxobutan-2-yl)amino]-3-(3-chloro-4-methoxyphenyl)-3-hydroxy-1-oxopropan-2-yl]-4-methyl-2-(methylamino)pentanamide |
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| PubChem CID | 59260616 |
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| Molecular Formula | C21H33ClN4O5 |
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| Molecular Weight | 456.97 g/mol |
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| Exact Mass | 456.21 |
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| IUPAC Name | N-[1-[(4-amino-4-oxobutan-2-yl)amino]-3-(3-chloro-4-methoxyphenyl)-3-hydroxy-1-oxopropan-2-yl]-4-methyl-2-(methylamino)pentanamide |
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| SMILES | CNC(CC(C)C)C(=O)NC(C(=O)NC(C)CC(N)=O)C(O)c1ccc(OC)c(Cl)c1 |
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| InChI | InChI=1S/C21H33ClN4O5/c1-11(2)8-15(24-4)20(29)26-18(21(30)25-12(3)9-17(23)27)19(28)13-6-7-16(31-5)14(22)10-13/h6-7,10-12,15,18-19,24,28H,8-9H2,1-5H3,(H2,23,27)(H,25,30)(H,26,29) |
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| InChIKey | JZSBUYHGAIBHFZ-UHFFFAOYSA-N |
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| XLogP | 0.88 |
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| TPSA | 142.78 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 31 |
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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 | 456.97 |
| LogP ≤ 5 | 0.88 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze N-[1-[(4-amino-4-oxobutan-2-yl)amino]-3-(3-chloro-4-methoxyphenyl)-3-hydroxy-1-oxopropan-2-yl]-4-methyl-2-(methylamino)pentanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[1-[(4-amino-4-oxobutan-2-yl)amino]-3-(3-chloro-4-methoxyphenyl)-3-hydroxy-1-oxopropan-2-yl]-4-methyl-2-(methylamino)pentanamide?
The IUPAC name of N-[1-[(4-amino-4-oxobutan-2-yl)amino]-3-(3-chloro-4-methoxyphenyl)-3-hydroxy-1-oxopropan-2-yl]-4-methyl-2-(methylamino)pentanamide (CID 59260616) is N-[1-[(4-amino-4-oxobutan-2-yl)amino]-3-(3-chloro-4-methoxyphenyl)-3-hydroxy-1-oxopropan-2-yl]-4-methyl-2-(methylamino)pentanamide.
What is the SMILES notation for N-[1-[(4-amino-4-oxobutan-2-yl)amino]-3-(3-chloro-4-methoxyphenyl)-3-hydroxy-1-oxopropan-2-yl]-4-methyl-2-(methylamino)pentanamide?
The canonical SMILES for N-[1-[(4-amino-4-oxobutan-2-yl)amino]-3-(3-chloro-4-methoxyphenyl)-3-hydroxy-1-oxopropan-2-yl]-4-methyl-2-(methylamino)pentanamide is CNC(CC(C)C)C(=O)NC(C(=O)NC(C)CC(N)=O)C(O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of N-[1-[(4-amino-4-oxobutan-2-yl)amino]-3-(3-chloro-4-methoxyphenyl)-3-hydroxy-1-oxopropan-2-yl]-4-methyl-2-(methylamino)pentanamide?
The InChIKey is JZSBUYHGAIBHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN4O5/c1-11(2)8-15(24-4)20(29)26-18(21(30)25-12(3)9-17(23)27)19(28)13-6-7-16(31-5)14(22)10-13/h6-7,10-12,15,18-19,24,28H,8-9H2,1-5H3,(H2,23,27)(H,25,30)(H,26,29).
What are the key properties of N-[1-[(4-amino-4-oxobutan-2-yl)amino]-3-(3-chloro-4-methoxyphenyl)-3-hydroxy-1-oxopropan-2-yl]-4-methyl-2-(methylamino)pentanamide?
N-[1-[(4-amino-4-oxobutan-2-yl)amino]-3-(3-chloro-4-methoxyphenyl)-3-hydroxy-1-oxopropan-2-yl]-4-methyl-2-(methylamino)pentanamide has a molecular weight of 456.97 g/mol, XLogP of 0.88, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-amino-4-oxobutan-2-yl)amino]-3-(3-chloro-4-methoxyphenyl)-3-hydroxy-1-oxopropan-2-yl]-4-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 59260616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).