About [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[(2-bromo-5-methoxybenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate
[3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[(2-bromo-5-methoxybenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate (PubChem CID 3740579) has the molecular formula C25H27BrN4O7
and a molecular weight of 575.42 g/mol. Its IUPAC name is [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[(2-bromo-5-methoxybenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate.
Molecular Properties
| Compound Name | [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[(2-bromo-5-methoxybenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate |
|---|
| PubChem CID | 3740579 |
|---|
| Molecular Formula | C25H27BrN4O7 |
|---|
| Molecular Weight | 575.42 g/mol |
|---|
| Exact Mass | 574.11 |
|---|
| IUPAC Name | [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[(2-bromo-5-methoxybenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate |
|---|
| SMILES | COc1ccc(Br)c(C(=O)NC2C=C(C(=O)NC(C)C(N)=O)CC(OC(=O)Nc3ccccc3)C2O)c1 |
|---|
| InChI | InChI=1S/C25H27BrN4O7/c1-13(22(27)32)28-23(33)14-10-19(30-24(34)17-12-16(36-2)8-9-18(17)26)21(31)20(11-14)37-25(35)29-15-6-4-3-5-7-15/h3-10,12-13,19-21,31H,11H2,1-2H3,(H2,27,32)(H,28,33)(H,29,35)(H,30,34) |
|---|
| InChIKey | FNJNIRFGBJZQGK-UHFFFAOYSA-N |
|---|
| XLogP | 1.85 |
|---|
| TPSA | 169.08 Ų |
|---|
| H-Bond Donors | 5 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 575.42 |
| LogP ≤ 5 | 1.85 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[(2-bromo-5-methoxybenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[(2-bromo-5-methoxybenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate?
The IUPAC name of [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[(2-bromo-5-methoxybenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate (CID 3740579) is [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[(2-bromo-5-methoxybenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate.
What is the SMILES notation for [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[(2-bromo-5-methoxybenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate?
The canonical SMILES for [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[(2-bromo-5-methoxybenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate is COc1ccc(Br)c(C(=O)NC2C=C(C(=O)NC(C)C(N)=O)CC(OC(=O)Nc3ccccc3)C2O)c1.
What is the InChIKey of [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[(2-bromo-5-methoxybenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate?
The InChIKey is FNJNIRFGBJZQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O7/c1-13(22(27)32)28-23(33)14-10-19(30-24(34)17-12-16(36-2)8-9-18(17)26)21(31)20(11-14)37-25(35)29-15-6-4-3-5-7-15/h3-10,12-13,19-21,31H,11H2,1-2H3,(H2,27,32)(H,28,33)(H,29,35)(H,30,34).
What are the key properties of [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[(2-bromo-5-methoxybenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate?
[3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[(2-bromo-5-methoxybenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate has a molecular weight of 575.42 g/mol, XLogP of 1.85, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[(2-bromo-5-methoxybenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate is sourced from PubChem (CID 3740579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).