(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide

C₂₅H₃₄ClN₃O₄S — CID 125100009

About (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide

(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (PubChem CID 125100009) has the molecular formula C₂₅H₃₄ClN₃O₄S and a molecular weight of 508.08 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
• PubChem CID: 125100009
• Molecular Formula: C₂₅H₃₄ClN₃O₄S
• Molecular Weight: 508.08 g/mol
• Exact Mass: 507.20
• IUPAC Name: (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
• SMILES: Cc1cccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C25H34ClN3O4S/c1-17-9-8-10-20(13-17)15-28(19(3)24(31)27-25(4,5)6)23(30)16-29(34(7,32)33)21-12-11-18(2)22(26)14-21/h8-14,19H,15-16H2,1-7H3,(H,27,31)/t19-/m1/s1
• InChIKey: UIEHXPUIORGJDH-LJQANCHMSA-N
• XLogP: 4.05
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.08
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?

The IUPAC name of (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (CID 125100009) is (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is Cc1cccc(CN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1.

What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?

The InChIKey is UIEHXPUIORGJDH-LJQANCHMSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-17-9-8-10-20(13-17)15-28(19(3)24(31)27-25(4,5)6)23(30)16-29(34(7,32)33)21-12-11-18(2)22(26)14-21/h8-14,19H,15-16H2,1-7H3,(H,27,31)/t19-/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?

(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide has a molecular weight of 508.08 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125100009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 125100009 — identifiers, structure, computed properties (public domain)

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