About N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 56597576) has the molecular formula C29H39N5O4
and a molecular weight of 521.66 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.
Molecular Properties
| Compound Name | N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide |
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| PubChem CID | 56597576 |
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| Molecular Formula | C29H39N5O4 |
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| Molecular Weight | 521.66 g/mol |
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| Exact Mass | 521.30 |
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| IUPAC Name | N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide |
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| SMILES | CC(C)[C@@H](C=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(N2CCN(C)CC2)cc1 |
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| InChI | InChI=1S/C29H39N5O4/c1-20(2)26(19-35)32-27(36)21(3)30-29(38)25(18-22-8-6-5-7-9-22)31-28(37)23-10-12-24(13-11-23)34-16-14-33(4)15-17-34/h5-13,19-21,25-26H,14-18H2,1-4H3,(H,30,38)(H,31,37)(H,32,36)/t21-,25+,26+/m0/s1 |
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| InChIKey | HFVCQAVHWAVVIE-RMUDUWAUSA-N |
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| XLogP | 1.62 |
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| TPSA | 110.85 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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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 | 521.66 |
| LogP ≤ 5 | 1.62 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Analyze N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 56597576) is N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is CC(C)[C@@H](C=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is HFVCQAVHWAVVIE-RMUDUWAUSA-N. The full InChI is InChI=1S/C29H39N5O4/c1-20(2)26(19-35)32-27(36)21(3)30-29(38)25(18-22-8-6-5-7-9-22)31-28(37)23-10-12-24(13-11-23)34-16-14-33(4)15-17-34/h5-13,19-21,25-26H,14-18H2,1-4H3,(H,30,38)(H,31,37)(H,32,36)/t21-,25+,26+/m0/s1.
What are the key properties of N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 521.66 g/mol, XLogP of 1.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 56597576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).