(2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide

C25H34N4O6S — CID 100547667

About (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100547667) has the molecular formula C25H34N4O6S and a molecular weight of 518.64 g/mol. Its IUPAC name is (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
• PubChem CID: 100547667
• Molecular Formula: C25H34N4O6S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.22
• IUPAC Name: (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C25H34N4O6S/c1-6-14-26-25(31)22(7-2)27(16-20-11-9-8-10-18(20)3)24(30)17-28(36(5,34)35)23-15-21(29(32)33)13-12-19(23)4/h8-13,15,22H,6-7,14,16-17H2,1-5H3,(H,26,31)/t22-/m1/s1
• InChIKey: BBXJGEZJQMGPAY-JOCHJYFZSA-N
• XLogP: 3.31
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?

The IUPAC name of (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100547667) is (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.

What is the SMILES notation for (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?

The canonical SMILES for (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.

What is the InChIKey of (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?

The InChIKey is BBXJGEZJQMGPAY-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H34N4O6S/c1-6-14-26-25(31)22(7-2)27(16-20-11-9-8-10-18(20)3)24(30)17-28(36(5,34)35)23-15-21(29(32)33)13-12-19(23)4/h8-13,15,22H,6-7,14,16-17H2,1-5H3,(H,26,31)/t22-/m1/s1.

What are the key properties of (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?

(2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 518.64 g/mol, XLogP of 3.31, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100547667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).