(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-propylsulfonylhex-3-enamide

C30H50N4O5S — CID 123850324

About (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-propylsulfonylhex-3-enamide

(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-propylsulfonylhex-3-enamide (PubChem CID 123850324) has the molecular formula C30H50N4O5S and a molecular weight of 578.82 g/mol. Its IUPAC name is (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-propylsulfonylhex-3-enamide.

Molecular Properties

• Compound Name: (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-propylsulfonylhex-3-enamide
• PubChem CID: 123850324
• Molecular Formula: C30H50N4O5S
• Molecular Weight: 578.82 g/mol
• Exact Mass: 578.35
• IUPAC Name: (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-propylsulfonylhex-3-enamide
• SMILES: CCCS(=O)(=O)NC(=O)C(C)/C=C(\C(C)C)N(C)C(=O)C(NC(=O)C(NC)C(C)(C)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C30H50N4O5S/c1-12-18-40(38,39)33-26(35)21(4)19-23(20(2)3)34(11)28(37)25(29(5,6)7)32-27(36)24(31-10)30(8,9)22-16-14-13-15-17-22/h13-17,19-21,24-25,31H,12,18H2,1-11H3,(H,32,36)(H,33,35)/b23-19+
• InChIKey: KURKSLJEMMZMHB-FCDQGJHFSA-N
• XLogP: 3.57
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.82
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-propylsulfonylhex-3-enamide?

The IUPAC name of (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-propylsulfonylhex-3-enamide (CID 123850324) is (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-propylsulfonylhex-3-enamide.

What is the SMILES notation for (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-propylsulfonylhex-3-enamide?

The canonical SMILES for (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-propylsulfonylhex-3-enamide is CCCS(=O)(=O)NC(=O)C(C)/C=C(\C(C)C)N(C)C(=O)C(NC(=O)C(NC)C(C)(C)c1ccccc1)C(C)(C)C.

What is the InChIKey of (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-propylsulfonylhex-3-enamide?

The InChIKey is KURKSLJEMMZMHB-FCDQGJHFSA-N. The full InChI is InChI=1S/C30H50N4O5S/c1-12-18-40(38,39)33-26(35)21(4)19-23(20(2)3)34(11)28(37)25(29(5,6)7)32-27(36)24(31-10)30(8,9)22-16-14-13-15-17-22/h13-17,19-21,24-25,31H,12,18H2,1-11H3,(H,32,36)(H,33,35)/b23-19+.

What are the key properties of (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-propylsulfonylhex-3-enamide?

(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-propylsulfonylhex-3-enamide has a molecular weight of 578.82 g/mol, XLogP of 3.57, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-propylsulfonylhex-3-enamide is sourced from PubChem (CID 123850324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).