N-[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-3-cyano-3-[[2-(dimethylamino)acetyl]amino]propanamide

C29H39N5O7S — CID 69264000

About N-[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-3-cyano-3-[[2-(dimethylamino)acetyl]amino]propanamide

N-[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-3-cyano-3-[[2-(dimethylamino)acetyl]amino]propanamide (PubChem CID 69264000) has the molecular formula C29H39N5O7S and a molecular weight of 601.73 g/mol. Its IUPAC name is N-[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-3-cyano-3-[[2-(dimethylamino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-3-cyano-3-[[2-(dimethylamino)acetyl]amino]propanamide
• PubChem CID: 69264000
• Molecular Formula: C29H39N5O7S
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.26
• IUPAC Name: N-[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-3-cyano-3-[[2-(dimethylamino)acetyl]amino]propanamide
• SMILES: CC(C)CN(C(O)(CCNC(=O)CC(C#N)NC(=O)CN(C)C)Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H39N5O7S/c1-21(2)18-34(42(38,39)24-10-11-25-26(15-24)41-20-40-25)29(37,16-22-8-6-5-7-9-22)12-13-31-27(35)14-23(17-30)32-28(36)19-33(3)4/h5-11,15,21,23,37H,12-14,16,18-20H2,1-4H3,(H,31,35)(H,32,36)
• InChIKey: HTUNCQKPRSMRLH-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 161.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-3-cyano-3-[[2-(dimethylamino)acetyl]amino]propanamide?

The IUPAC name of N-[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-3-cyano-3-[[2-(dimethylamino)acetyl]amino]propanamide (CID 69264000) is N-[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-3-cyano-3-[[2-(dimethylamino)acetyl]amino]propanamide.

What is the SMILES notation for N-[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-3-cyano-3-[[2-(dimethylamino)acetyl]amino]propanamide?

The canonical SMILES for N-[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-3-cyano-3-[[2-(dimethylamino)acetyl]amino]propanamide is CC(C)CN(C(O)(CCNC(=O)CC(C#N)NC(=O)CN(C)C)Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-3-cyano-3-[[2-(dimethylamino)acetyl]amino]propanamide?

The InChIKey is HTUNCQKPRSMRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O7S/c1-21(2)18-34(42(38,39)24-10-11-25-26(15-24)41-20-40-25)29(37,16-22-8-6-5-7-9-22)12-13-31-27(35)14-23(17-30)32-28(36)19-33(3)4/h5-11,15,21,23,37H,12-14,16,18-20H2,1-4H3,(H,31,35)(H,32,36).

What are the key properties of N-[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-3-cyano-3-[[2-(dimethylamino)acetyl]amino]propanamide?

N-[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-3-cyano-3-[[2-(dimethylamino)acetyl]amino]propanamide has a molecular weight of 601.73 g/mol, XLogP of 1.46, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-3-cyano-3-[[2-(dimethylamino)acetyl]amino]propanamide is sourced from PubChem (CID 69264000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).