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

C21H25N7O8 — CID 88710065

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

methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 88710065) has the molecular formula C21H25N7O8 and a molecular weight of 503.47 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.

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
• PubChem CID: 88710065
• Molecular Formula: C21H25N7O8
• Molecular Weight: 503.47 g/mol
• Exact Mass: 503.18
• IUPAC Name: methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate
• 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-]
• InChI: InChI=1S/C21H25N7O8/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)/t12-,15-,17-/m0/s1
• InChIKey: IWHLYOGDGVLWAL-NUTKFTJISA-N
• XLogP: 0.92
• TPSA: 202.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	0.92
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?

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 (CID 88710065) is methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate.

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?

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 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-].

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?

The InChIKey is IWHLYOGDGVLWAL-NUTKFTJISA-N. The full InChI is InChI=1S/C21H25N7O8/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)/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?

methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 503.47 g/mol, XLogP of 0.92, 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 is sourced from PubChem (CID 88710065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).