N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanamide

C34H50N4O8S — CID 18537552

About N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanamide

N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanamide (PubChem CID 18537552) has the molecular formula C34H50N4O8S and a molecular weight of 674.86 g/mol. Its IUPAC name is N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanamide
• PubChem CID: 18537552
• Molecular Formula: C34H50N4O8S
• Molecular Weight: 674.86 g/mol
• Exact Mass: 674.33
• IUPAC Name: N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanamide
• SMILES: CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C(C)(C)C)C(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H50N4O8S/c1-22(2)19-38(47(43,44)24-14-15-27-28(17-24)46-21-45-27)20-26(39)25(16-23-12-10-9-11-13-23)36-31(41)30(33(3,4)5)37-29(40)18-35-32(42)34(6,7)8/h9-15,17,22,25-26,30,39H,16,18-21H2,1-8H3,(H,35,42)(H,36,41)(H,37,40)
• InChIKey: QNEUNKSGJVJDPD-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 163.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.86
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanamide?

The IUPAC name of N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanamide (CID 18537552) is N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanamide?

The canonical SMILES for N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanamide is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C(C)(C)C)C(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanamide?

The InChIKey is QNEUNKSGJVJDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O8S/c1-22(2)19-38(47(43,44)24-14-15-27-28(17-24)46-21-45-27)20-26(39)25(16-23-12-10-9-11-13-23)36-31(41)30(33(3,4)5)37-29(40)18-35-32(42)34(6,7)8/h9-15,17,22,25-26,30,39H,16,18-21H2,1-8H3,(H,35,42)(H,36,41)(H,37,40).

What are the key properties of N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanamide?

N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanamide has a molecular weight of 674.86 g/mol, XLogP of 2.84, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanamide is sourced from PubChem (CID 18537552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).