About 4-[2-(3-aminopropyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-benzyl-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide
4-[2-(3-aminopropyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-benzyl-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide (PubChem CID 142686003) has the molecular formula C37H42N4O4
and a molecular weight of 606.77 g/mol. Its IUPAC name is 4-[2-(3-aminopropyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-benzyl-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide.
Molecular Properties
| Compound Name | 4-[2-(3-aminopropyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-benzyl-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide |
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| PubChem CID | 142686003 |
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| Molecular Formula | C37H42N4O4 |
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| Molecular Weight | 606.77 g/mol |
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| Exact Mass | 606.32 |
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| IUPAC Name | 4-[2-(3-aminopropyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-benzyl-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide |
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| SMILES | NCCCC1CN(CCc2ccc3ccccc3c2)C(=O)CN1C(=O)C(Cc1ccccc1)C(Cc1ccc(O)cc1)C(N)=O |
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| InChI | InChI=1S/C37H42N4O4/c38-19-6-11-31-24-40(20-18-28-12-15-29-9-4-5-10-30(29)21-28)35(43)25-41(31)37(45)34(23-26-7-2-1-3-8-26)33(36(39)44)22-27-13-16-32(42)17-14-27/h1-5,7-10,12-17,21,31,33-34,42H,6,11,18-20,22-25,38H2,(H2,39,44) |
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| InChIKey | HDSGTCFVIJXUCG-UHFFFAOYSA-N |
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| XLogP | 4.07 |
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| TPSA | 129.96 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 606.77 |
| LogP ≤ 5 | 4.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-(3-aminopropyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-benzyl-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide?
The IUPAC name of 4-[2-(3-aminopropyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-benzyl-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide (CID 142686003) is 4-[2-(3-aminopropyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-benzyl-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide.
What is the SMILES notation for 4-[2-(3-aminopropyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-benzyl-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide?
The canonical SMILES for 4-[2-(3-aminopropyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-benzyl-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide is NCCCC1CN(CCc2ccc3ccccc3c2)C(=O)CN1C(=O)C(Cc1ccccc1)C(Cc1ccc(O)cc1)C(N)=O.
What is the InChIKey of 4-[2-(3-aminopropyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-benzyl-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide?
The InChIKey is HDSGTCFVIJXUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O4/c38-19-6-11-31-24-40(20-18-28-12-15-29-9-4-5-10-30(29)21-28)35(43)25-41(31)37(45)34(23-26-7-2-1-3-8-26)33(36(39)44)22-27-13-16-32(42)17-14-27/h1-5,7-10,12-17,21,31,33-34,42H,6,11,18-20,22-25,38H2,(H2,39,44).
What are the key properties of 4-[2-(3-aminopropyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-benzyl-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide?
4-[2-(3-aminopropyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-benzyl-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide has a molecular weight of 606.77 g/mol, XLogP of 4.07, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-aminopropyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-benzyl-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide is sourced from PubChem (CID 142686003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).