ethyl 2-[[(3S)-3-[[(2R)-3-cyclohexyl-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

C32H40N4O10 — CID 53240679

About ethyl 2-[[(3S)-3-[[(2R)-3-cyclohexyl-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

ethyl 2-[[(3S)-3-[[(2R)-3-cyclohexyl-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 53240679) has the molecular formula C32H40N4O10 and a molecular weight of 640.69 g/mol. Its IUPAC name is ethyl 2-[[(3S)-3-[[(2R)-3-cyclohexyl-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(3S)-3-[[(2R)-3-cyclohexyl-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
• PubChem CID: 53240679
• Molecular Formula: C32H40N4O10
• Molecular Weight: 640.69 g/mol
• Exact Mass: 640.27
• IUPAC Name: ethyl 2-[[(3S)-3-[[(2R)-3-cyclohexyl-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@@H](CC1CCCCC1)NC(=O)c1cc(OC)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C32H40N4O10/c1-3-46-28(37)18-33-32(41)29(38)26(20-45-19-22-12-8-5-9-13-22)35-31(40)25(16-21-10-6-4-7-11-21)34-30(39)24-17-23(44-2)14-15-27(24)36(42)43/h5,8-9,12-15,17,21,25-26H,3-4,6-7,10-11,16,18-20H2,1-2H3,(H,33,41)(H,34,39)(H,35,40)/t25-,26+/m1/s1
• InChIKey: FONWUYJGUQSIGZ-FTJBHMTQSA-N
• XLogP: 2.62
• TPSA: 192.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.69
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 ethyl 2-[[(3S)-3-[[(2R)-3-cyclohexyl-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?

The IUPAC name of ethyl 2-[[(3S)-3-[[(2R)-3-cyclohexyl-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 53240679) is ethyl 2-[[(3S)-3-[[(2R)-3-cyclohexyl-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[(3S)-3-[[(2R)-3-cyclohexyl-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?

The canonical SMILES for ethyl 2-[[(3S)-3-[[(2R)-3-cyclohexyl-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@@H](CC1CCCCC1)NC(=O)c1cc(OC)ccc1[N+](=O)[O-].

What is the InChIKey of ethyl 2-[[(3S)-3-[[(2R)-3-cyclohexyl-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?

The InChIKey is FONWUYJGUQSIGZ-FTJBHMTQSA-N. The full InChI is InChI=1S/C32H40N4O10/c1-3-46-28(37)18-33-32(41)29(38)26(20-45-19-22-12-8-5-9-13-22)35-31(40)25(16-21-10-6-4-7-11-21)34-30(39)24-17-23(44-2)14-15-27(24)36(42)43/h5,8-9,12-15,17,21,25-26H,3-4,6-7,10-11,16,18-20H2,1-2H3,(H,33,41)(H,34,39)(H,35,40)/t25-,26+/m1/s1.

What are the key properties of ethyl 2-[[(3S)-3-[[(2R)-3-cyclohexyl-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?

ethyl 2-[[(3S)-3-[[(2R)-3-cyclohexyl-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 640.69 g/mol, XLogP of 2.62, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(3S)-3-[[(2R)-3-cyclohexyl-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 53240679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).