N-tert-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide

C26H36N4O8S — CID 132629407

About N-tert-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide

N-tert-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 132629407) has the molecular formula C26H36N4O8S and a molecular weight of 564.66 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
• PubChem CID: 132629407
• Molecular Formula: C26H36N4O8S
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.23
• IUPAC Name: N-tert-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
• SMILES: CCC(C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
• InChI: InChI=1S/C26H36N4O8S/c1-8-21(25(32)27-26(2,3)4)28(16-18-10-9-11-20(14-18)37-5)24(31)17-29(39(7,35)36)22-15-19(30(33)34)12-13-23(22)38-6/h9-15,21H,8,16-17H2,1-7H3,(H,27,32)
• InChIKey: AXJDONHQFRARBA-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 148.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
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 N-tert-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?

The IUPAC name of N-tert-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (CID 132629407) is N-tert-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.

What is the SMILES notation for N-tert-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?

The canonical SMILES for N-tert-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O.

What is the InChIKey of N-tert-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?

The InChIKey is AXJDONHQFRARBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O8S/c1-8-21(25(32)27-26(2,3)4)28(16-18-10-9-11-20(14-18)37-5)24(31)17-29(39(7,35)36)22-15-19(30(33)34)12-13-23(22)38-6/h9-15,21H,8,16-17H2,1-7H3,(H,27,32).

What are the key properties of N-tert-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?

N-tert-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 564.66 g/mol, XLogP of 3.10, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132629407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).