(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide

C34H36N6O8 — CID 67723496

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide (PubChem CID 67723496) has the molecular formula C34H36N6O8 and a molecular weight of 656.70 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
• PubChem CID: 67723496
• Molecular Formula: C34H36N6O8
• Molecular Weight: 656.70 g/mol
• Exact Mass: 656.26
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
• SMILES: C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)N1C(=O)CCC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C34H36N6O8/c1-21(36-34(46)28(20-24-11-7-4-8-12-24)39-29(41)17-18-30(39)42)31(43)35-22(2)32(44)38-27(19-23-9-5-3-6-10-23)33(45)37-25-13-15-26(16-14-25)40(47)48/h3-16,21-22,27-28H,17-20H2,1-2H3,(H,35,43)(H,36,46)(H,37,45)(H,38,44)/t21-,22-,27-,28-/m0/s1
• InChIKey: AMCIDRFSGWFYDZ-MPPVQRIUSA-N
• XLogP: 2.03
• TPSA: 196.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.70
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
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)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide (CID 67723496) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide is C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)N1C(=O)CCC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide?

The InChIKey is AMCIDRFSGWFYDZ-MPPVQRIUSA-N. The full InChI is InChI=1S/C34H36N6O8/c1-21(36-34(46)28(20-24-11-7-4-8-12-24)39-29(41)17-18-30(39)42)31(43)35-22(2)32(44)38-27(19-23-9-5-3-6-10-23)33(45)37-25-13-15-26(16-14-25)40(47)48/h3-16,21-22,27-28H,17-20H2,1-2H3,(H,35,43)(H,36,46)(H,37,45)(H,38,44)/t21-,22-,27-,28-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide has a molecular weight of 656.70 g/mol, XLogP of 2.03, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide is sourced from PubChem (CID 67723496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).