(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C28H34N6O7 — CID 22816598

About (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 22816598) has the molecular formula C28H34N6O7 and a molecular weight of 566.62 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 22816598
• Molecular Formula: C28H34N6O7
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.25
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H34N6O7/c1-17(29-19(3)35)25(36)30-18(2)28(39)33-15-7-10-24(33)27(38)32-23(16-20-8-5-4-6-9-20)26(37)31-21-11-13-22(14-12-21)34(40)41/h4-6,8-9,11-14,17-18,23-24H,7,10,15-16H2,1-3H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)/t17-,18-,23-,24-/m0/s1
• InChIKey: XZGCJQOGNCUSAN-MQQADFIWSA-N
• XLogP: 1.28
• TPSA: 179.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 22816598) is (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is XZGCJQOGNCUSAN-MQQADFIWSA-N. The full InChI is InChI=1S/C28H34N6O7/c1-17(29-19(3)35)25(36)30-18(2)28(39)33-15-7-10-24(33)27(38)32-23(16-20-8-5-4-6-9-20)26(37)31-21-11-13-22(14-12-21)34(40)41/h4-6,8-9,11-14,17-18,23-24H,7,10,15-16H2,1-3H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)/t17-,18-,23-,24-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 566.62 g/mol, XLogP of 1.28, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 22816598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).