methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate;hydrochloride

C21H26ClN7O8 — CID 88710064

About methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate;hydrochloride

methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate;hydrochloride (PubChem CID 88710064) has the molecular formula C21H26ClN7O8 and a molecular weight of 539.93 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate;hydrochloride.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate;hydrochloride
• PubChem CID: 88710064
• Molecular Formula: C21H26ClN7O8
• Molecular Weight: 539.93 g/mol
• Exact Mass: 539.15
• IUPAC Name: methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate;hydrochloride
• SMILES: COC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)Nc1cccc([N+](=O)[O-])c1[N+](=O)[O-].Cl
• InChI: InChI=1S/C21H25N7O8.ClH/c1-12(21(31)36-2)24-19(29)17-7-4-8-26(17)20(30)15(9-13-10-22-11-23-13)25-14-5-3-6-16(27(32)33)18(14)28(34)35;/h3,5-6,10-12,15,17,25H,4,7-9H2,1-2H3,(H,22,23)(H,24,29);1H/t12-,15-,17-;/m0./s1
• InChIKey: BKMBLYRDFFSNID-JPZWBZILSA-N
• XLogP: 1.34
• TPSA: 202.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.93
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate;hydrochloride?

The IUPAC name of methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate;hydrochloride (CID 88710064) is methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate;hydrochloride.

What is the SMILES notation for methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate;hydrochloride?

The canonical SMILES for methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate;hydrochloride is COC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)Nc1cccc([N+](=O)[O-])c1[N+](=O)[O-].Cl.

What is the InChIKey of methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate;hydrochloride?

The InChIKey is BKMBLYRDFFSNID-JPZWBZILSA-N. The full InChI is InChI=1S/C21H25N7O8.ClH/c1-12(21(31)36-2)24-19(29)17-7-4-8-26(17)20(30)15(9-13-10-22-11-23-13)25-14-5-3-6-16(27(32)33)18(14)28(34)35;/h3,5-6,10-12,15,17,25H,4,7-9H2,1-2H3,(H,22,23)(H,24,29);1H/t12-,15-,17-;/m0./s1.

What are the key properties of methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate;hydrochloride?

methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate;hydrochloride has a molecular weight of 539.93 g/mol, XLogP of 1.34, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 88710064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).