(2R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-(methoxyamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)-3,6-dioxo-2-propan-2-ylpiperidine-2-carboxamide

C27H36N6O9 — CID 54255712

About (2R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-(methoxyamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)-3,6-dioxo-2-propan-2-ylpiperidine-2-carboxamide

(2R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-(methoxyamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)-3,6-dioxo-2-propan-2-ylpiperidine-2-carboxamide (PubChem CID 54255712) has the molecular formula C27H36N6O9 and a molecular weight of 588.62 g/mol. Its IUPAC name is (2R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-(methoxyamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)-3,6-dioxo-2-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-(methoxyamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)-3,6-dioxo-2-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 54255712
• Molecular Formula: C27H36N6O9
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.25
• IUPAC Name: (2R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-(methoxyamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)-3,6-dioxo-2-propan-2-ylpiperidine-2-carboxamide
• SMILES: CON[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1C(=O)CCC(=O)[C@@]1(C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C
• InChI: InChI=1S/C27H36N6O9/c1-15(2)27(26(39)29-18-8-10-19(11-9-18)33(40)41)21(34)12-13-22(35)32(27)25(38)20-7-6-14-31(20)24(37)17(4)28-23(36)16(3)30-42-5/h8-11,15-17,20,30H,6-7,12-14H2,1-5H3,(H,28,36)(H,29,39)/t16-,17-,20-,27+/m0/s1
• InChIKey: QZXQJYPGCRPZIX-ZMLWSTMWSA-N
• XLogP: 0.68
• TPSA: 197.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (2R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-(methoxyamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)-3,6-dioxo-2-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of (2R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-(methoxyamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)-3,6-dioxo-2-propan-2-ylpiperidine-2-carboxamide (CID 54255712) is (2R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-(methoxyamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)-3,6-dioxo-2-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-(methoxyamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)-3,6-dioxo-2-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for (2R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-(methoxyamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)-3,6-dioxo-2-propan-2-ylpiperidine-2-carboxamide is CON[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1C(=O)CCC(=O)[C@@]1(C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C.

What is the InChIKey of (2R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-(methoxyamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)-3,6-dioxo-2-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is QZXQJYPGCRPZIX-ZMLWSTMWSA-N. The full InChI is InChI=1S/C27H36N6O9/c1-15(2)27(26(39)29-18-8-10-19(11-9-18)33(40)41)21(34)12-13-22(35)32(27)25(38)20-7-6-14-31(20)24(37)17(4)28-23(36)16(3)30-42-5/h8-11,15-17,20,30H,6-7,12-14H2,1-5H3,(H,28,36)(H,29,39)/t16-,17-,20-,27+/m0/s1.

What are the key properties of (2R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-(methoxyamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)-3,6-dioxo-2-propan-2-ylpiperidine-2-carboxamide?

(2R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-(methoxyamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)-3,6-dioxo-2-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 588.62 g/mol, XLogP of 0.68, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-(methoxyamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)-3,6-dioxo-2-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 54255712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).