(2S)-1-[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C26H34N6O8 — CID 68564277

About (2S)-1-[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 68564277) has the molecular formula C26H34N6O8 and a molecular weight of 558.59 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 68564277
• Molecular Formula: C26H34N6O8
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.24
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N1C(=O)CCC1=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H34N6O8/c1-14(2)22(25(37)28-17-7-9-18(10-8-17)32(39)40)29-24(36)19-6-5-13-30(19)26(38)15(3)27-23(35)16(4)31-20(33)11-12-21(31)34/h7-10,14-16,19,22H,5-6,11-13H2,1-4H3,(H,27,35)(H,28,37)(H,29,36)/t15-,16-,19-,22-/m0/s1
• InChIKey: MMIGWHWZZMGMDX-ZLFOXAAKSA-N
• XLogP: 0.71
• TPSA: 188.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 68564277) is (2S)-1-[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N1C(=O)CCC1=O)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is MMIGWHWZZMGMDX-ZLFOXAAKSA-N. The full InChI is InChI=1S/C26H34N6O8/c1-14(2)22(25(37)28-17-7-9-18(10-8-17)32(39)40)29-24(36)19-6-5-13-30(19)26(38)15(3)27-23(35)16(4)31-20(33)11-12-21(31)34/h7-10,14-16,19,22H,5-6,11-13H2,1-4H3,(H,27,35)(H,28,37)(H,29,36)/t15-,16-,19-,22-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 558.59 g/mol, XLogP of 0.71, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 68564277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).