N-benzyl-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide

C27H39N3O4S — CID 125104573

About N-benzyl-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide

N-benzyl-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 125104573) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is N-benzyl-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-benzyl-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 125104573
• Molecular Formula: C27H39N3O4S
• Molecular Weight: 501.69 g/mol
• Exact Mass: 501.27
• IUPAC Name: N-benzyl-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
• SMILES: Cc1ccc(C)c(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
• InChI: InChI=1S/C27H39N3O4S/c1-20-15-16-21(2)24(18-20)30(35(7,33)34)17-11-14-25(31)29(19-23-12-9-8-10-13-23)22(3)26(32)28-27(4,5)6/h8-10,12-13,15-16,18,22H,11,14,17,19H2,1-7H3,(H,28,32)/t22-/m1/s1
• InChIKey: XZKUVAYNBIDFPZ-JOCHJYFZSA-N
• XLogP: 4.18
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.69
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-benzyl-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide (CID 125104573) is N-benzyl-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide.

What is the SMILES notation for N-benzyl-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?

The canonical SMILES for N-benzyl-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide is Cc1ccc(C)c(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1.

What is the InChIKey of N-benzyl-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?

The InChIKey is XZKUVAYNBIDFPZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-20-15-16-21(2)24(18-20)30(35(7,33)34)17-11-14-25(31)29(19-23-12-9-8-10-13-23)22(3)26(32)28-27(4,5)6/h8-10,12-13,15-16,18,22H,11,14,17,19H2,1-7H3,(H,28,32)/t22-/m1/s1.

What are the key properties of N-benzyl-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?

N-benzyl-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 501.69 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125104573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).