(2S)-2-[[2-(1H-indol-2-yl)-2-oxoacetyl]amino]-2-(4-nitrophenyl)-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]acetamide

C26H25N5O7 — CID 171918803

About (2S)-2-[[2-(1H-indol-2-yl)-2-oxoacetyl]amino]-2-(4-nitrophenyl)-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]acetamide

(2S)-2-[[2-(1H-indol-2-yl)-2-oxoacetyl]amino]-2-(4-nitrophenyl)-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]acetamide (PubChem CID 171918803) has the molecular formula C26H25N5O7 and a molecular weight of 519.51 g/mol. Its IUPAC name is (2S)-2-[[2-(1H-indol-2-yl)-2-oxoacetyl]amino]-2-(4-nitrophenyl)-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(1H-indol-2-yl)-2-oxoacetyl]amino]-2-(4-nitrophenyl)-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]acetamide
• PubChem CID: 171918803
• Molecular Formula: C26H25N5O7
• Molecular Weight: 519.51 g/mol
• Exact Mass: 519.18
• IUPAC Name: (2S)-2-[[2-(1H-indol-2-yl)-2-oxoacetyl]amino]-2-(4-nitrophenyl)-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]acetamide
• SMILES: O=C[C@H](CC1CCCNC1=O)NC(=O)[C@@H](NC(=O)C(=O)c1cc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H25N5O7/c32-14-18(12-17-5-3-11-27-24(17)34)28-25(35)22(15-7-9-19(10-8-15)31(37)38)30-26(36)23(33)21-13-16-4-1-2-6-20(16)29-21/h1-2,4,6-10,13-14,17-18,22,29H,3,5,11-12H2,(H,27,34)(H,28,35)(H,30,36)/t17?,18-,22-/m0/s1
• InChIKey: CNJPRGAURPIEJL-RBENRJQXSA-N
• XLogP: 1.72
• TPSA: 180.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.51
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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)-2-[[2-(1H-indol-2-yl)-2-oxoacetyl]amino]-2-(4-nitrophenyl)-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]acetamide?

The IUPAC name of (2S)-2-[[2-(1H-indol-2-yl)-2-oxoacetyl]amino]-2-(4-nitrophenyl)-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]acetamide (CID 171918803) is (2S)-2-[[2-(1H-indol-2-yl)-2-oxoacetyl]amino]-2-(4-nitrophenyl)-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]acetamide.

What is the SMILES notation for (2S)-2-[[2-(1H-indol-2-yl)-2-oxoacetyl]amino]-2-(4-nitrophenyl)-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]acetamide?

The canonical SMILES for (2S)-2-[[2-(1H-indol-2-yl)-2-oxoacetyl]amino]-2-(4-nitrophenyl)-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]acetamide is O=C[C@H](CC1CCCNC1=O)NC(=O)[C@@H](NC(=O)C(=O)c1cc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (2S)-2-[[2-(1H-indol-2-yl)-2-oxoacetyl]amino]-2-(4-nitrophenyl)-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]acetamide?

The InChIKey is CNJPRGAURPIEJL-RBENRJQXSA-N. The full InChI is InChI=1S/C26H25N5O7/c32-14-18(12-17-5-3-11-27-24(17)34)28-25(35)22(15-7-9-19(10-8-15)31(37)38)30-26(36)23(33)21-13-16-4-1-2-6-20(16)29-21/h1-2,4,6-10,13-14,17-18,22,29H,3,5,11-12H2,(H,27,34)(H,28,35)(H,30,36)/t17?,18-,22-/m0/s1.

What are the key properties of (2S)-2-[[2-(1H-indol-2-yl)-2-oxoacetyl]amino]-2-(4-nitrophenyl)-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]acetamide?

(2S)-2-[[2-(1H-indol-2-yl)-2-oxoacetyl]amino]-2-(4-nitrophenyl)-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]acetamide has a molecular weight of 519.51 g/mol, XLogP of 1.72, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(1H-indol-2-yl)-2-oxoacetyl]amino]-2-(4-nitrophenyl)-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]acetamide is sourced from PubChem (CID 171918803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).