(2R)-5-methyl-3-[(N-methylsulfonyl-4-nitroanilino)carbamoyl]-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide

C29H38N4O8S — CID 54344201

About (2R)-5-methyl-3-[(N-methylsulfonyl-4-nitroanilino)carbamoyl]-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide

(2R)-5-methyl-3-[(N-methylsulfonyl-4-nitroanilino)carbamoyl]-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide (PubChem CID 54344201) has the molecular formula C29H38N4O8S and a molecular weight of 602.71 g/mol. Its IUPAC name is (2R)-5-methyl-3-[(N-methylsulfonyl-4-nitroanilino)carbamoyl]-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide.

Molecular Properties

• Compound Name: (2R)-5-methyl-3-[(N-methylsulfonyl-4-nitroanilino)carbamoyl]-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide
• PubChem CID: 54344201
• Molecular Formula: C29H38N4O8S
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.24
• IUPAC Name: (2R)-5-methyl-3-[(N-methylsulfonyl-4-nitroanilino)carbamoyl]-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide
• SMILES: CC(C)CC(C(=O)NN(c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O)[C@@H](CC=Cc1ccccc1)C(=O)NO[C@H]1CCCCO1
• InChI: InChI=1S/C29H38N4O8S/c1-21(2)20-26(28(34)30-32(42(3,38)39)23-15-17-24(18-16-23)33(36)37)25(13-9-12-22-10-5-4-6-11-22)29(35)31-41-27-14-7-8-19-40-27/h4-6,9-12,15-18,21,25-27H,7-8,13-14,19-20H2,1-3H3,(H,30,34)(H,31,35)/t25-,26?,27+/m1/s1
• InChIKey: UBCXYHRAMJSMLP-HXMJJLHYSA-N
• XLogP: 4.35
• TPSA: 157.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-5-methyl-3-[(N-methylsulfonyl-4-nitroanilino)carbamoyl]-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide?

The IUPAC name of (2R)-5-methyl-3-[(N-methylsulfonyl-4-nitroanilino)carbamoyl]-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide (CID 54344201) is (2R)-5-methyl-3-[(N-methylsulfonyl-4-nitroanilino)carbamoyl]-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide.

What is the SMILES notation for (2R)-5-methyl-3-[(N-methylsulfonyl-4-nitroanilino)carbamoyl]-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide?

The canonical SMILES for (2R)-5-methyl-3-[(N-methylsulfonyl-4-nitroanilino)carbamoyl]-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide is CC(C)CC(C(=O)NN(c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O)[C@@H](CC=Cc1ccccc1)C(=O)NO[C@H]1CCCCO1.

What is the InChIKey of (2R)-5-methyl-3-[(N-methylsulfonyl-4-nitroanilino)carbamoyl]-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide?

The InChIKey is UBCXYHRAMJSMLP-HXMJJLHYSA-N. The full InChI is InChI=1S/C29H38N4O8S/c1-21(2)20-26(28(34)30-32(42(3,38)39)23-15-17-24(18-16-23)33(36)37)25(13-9-12-22-10-5-4-6-11-22)29(35)31-41-27-14-7-8-19-40-27/h4-6,9-12,15-18,21,25-27H,7-8,13-14,19-20H2,1-3H3,(H,30,34)(H,31,35)/t25-,26?,27+/m1/s1.

What are the key properties of (2R)-5-methyl-3-[(N-methylsulfonyl-4-nitroanilino)carbamoyl]-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide?

(2R)-5-methyl-3-[(N-methylsulfonyl-4-nitroanilino)carbamoyl]-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide has a molecular weight of 602.71 g/mol, XLogP of 4.35, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-methyl-3-[(N-methylsulfonyl-4-nitroanilino)carbamoyl]-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide is sourced from PubChem (CID 54344201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).