About [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;hydrochloride
[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;hydrochloride (PubChem CID 156564987) has the molecular formula C25H30ClN5O6
and a molecular weight of 532.00 g/mol. Its IUPAC name is [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;hydrochloride.
Molecular Properties
| Compound Name | [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;hydrochloride |
|---|
| PubChem CID | 156564987 |
|---|
| Molecular Formula | C25H30ClN5O6 |
|---|
| Molecular Weight | 532.00 g/mol |
|---|
| Exact Mass | 531.19 |
|---|
| IUPAC Name | [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;hydrochloride |
|---|
| SMILES | COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)CNC(=O)[C@@H](N)CC(C)C.Cl |
|---|
| InChI | InChI=1S/C25H29N5O6.ClH/c1-15(2)11-18(26)23(33)27-13-21(31)36-14-30-20-10-9-17(22(32)16-7-5-4-6-8-16)12-19(20)28-24(30)29-25(34)35-3;/h4-10,12,15,18H,11,13-14,26H2,1-3H3,(H,27,33)(H,28,29,34);1H/t18-;/m0./s1 |
|---|
| InChIKey | BXEHTMFPCFUPKO-FERBBOLQSA-N |
|---|
| XLogP | 2.86 |
|---|
| TPSA | 154.64 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 532.00 |
| LogP ≤ 5 | 2.86 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;hydrochloride 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 [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;hydrochloride?
The IUPAC name of [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;hydrochloride (CID 156564987) is [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;hydrochloride.
What is the SMILES notation for [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;hydrochloride?
The canonical SMILES for [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;hydrochloride is COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)CNC(=O)[C@@H](N)CC(C)C.Cl.
What is the InChIKey of [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;hydrochloride?
The InChIKey is BXEHTMFPCFUPKO-FERBBOLQSA-N. The full InChI is InChI=1S/C25H29N5O6.ClH/c1-15(2)11-18(26)23(33)27-13-21(31)36-14-30-20-10-9-17(22(32)16-7-5-4-6-8-16)12-19(20)28-24(30)29-25(34)35-3;/h4-10,12,15,18H,11,13-14,26H2,1-3H3,(H,27,33)(H,28,29,34);1H/t18-;/m0./s1.
What are the key properties of [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;hydrochloride?
[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;hydrochloride has a molecular weight of 532.00 g/mol, XLogP of 2.86, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;hydrochloride is sourced from PubChem (CID 156564987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).