(2R)-N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide

C27H36N4O6S — CID 125051221

About (2R)-N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide

(2R)-N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (PubChem CID 125051221) has the molecular formula C27H36N4O6S and a molecular weight of 544.67 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
• PubChem CID: 125051221
• Molecular Formula: C27H36N4O6S
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.24
• IUPAC Name: (2R)-N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
• SMILES: Cc1cccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1
• InChI: InChI=1S/C27H36N4O6S/c1-19-9-8-10-22(15-19)17-29(21(3)27(33)28-23-11-6-5-7-12-23)26(32)18-30(38(4,36)37)25-16-24(31(34)35)14-13-20(25)2/h8-10,13-16,21,23H,5-7,11-12,17-18H2,1-4H3,(H,28,33)/t21-/m1/s1
• InChIKey: CIYRVGTUIHRETC-OAQYLSRUSA-N
• XLogP: 3.84
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	3.84
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)-N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?

The IUPAC name of (2R)-N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (CID 125051221) is (2R)-N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is Cc1cccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1.

What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?

The InChIKey is CIYRVGTUIHRETC-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H36N4O6S/c1-19-9-8-10-22(15-19)17-29(21(3)27(33)28-23-11-6-5-7-12-23)26(32)18-30(38(4,36)37)25-16-24(31(34)35)14-13-20(25)2/h8-10,13-16,21,23H,5-7,11-12,17-18H2,1-4H3,(H,28,33)/t21-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?

(2R)-N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide has a molecular weight of 544.67 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125051221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).