N-[3-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(dimethylamino)acetyl]amino]-3-methylbutanamide

C31H46N4O6S — CID 69263844

About N-[3-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(dimethylamino)acetyl]amino]-3-methylbutanamide

N-[3-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(dimethylamino)acetyl]amino]-3-methylbutanamide (PubChem CID 69263844) has the molecular formula C31H46N4O6S and a molecular weight of 602.80 g/mol. Its IUPAC name is N-[3-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(dimethylamino)acetyl]amino]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[3-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(dimethylamino)acetyl]amino]-3-methylbutanamide
• PubChem CID: 69263844
• Molecular Formula: C31H46N4O6S
• Molecular Weight: 602.80 g/mol
• Exact Mass: 602.31
• IUPAC Name: N-[3-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(dimethylamino)acetyl]amino]-3-methylbutanamide
• SMILES: CC(C)CN(C(O)(CCNC(=O)CC(C)CNC(=O)CN(C)C)Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C31H46N4O6S/c1-23(2)21-35(42(39,40)27-11-12-28-26(18-27)13-16-41-28)31(38,19-25-9-7-6-8-10-25)14-15-32-29(36)17-24(3)20-33-30(37)22-34(4)5/h6-12,18,23-24,38H,13-17,19-22H2,1-5H3,(H,32,36)(H,33,37)
• InChIKey: RYDAKLZAMNWWRU-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.80
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(dimethylamino)acetyl]amino]-3-methylbutanamide?

The IUPAC name of N-[3-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(dimethylamino)acetyl]amino]-3-methylbutanamide (CID 69263844) is N-[3-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(dimethylamino)acetyl]amino]-3-methylbutanamide.

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

The canonical SMILES for N-[3-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(dimethylamino)acetyl]amino]-3-methylbutanamide is CC(C)CN(C(O)(CCNC(=O)CC(C)CNC(=O)CN(C)C)Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCO2.

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

The InChIKey is RYDAKLZAMNWWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O6S/c1-23(2)21-35(42(39,40)27-11-12-28-26(18-27)13-16-41-28)31(38,19-25-9-7-6-8-10-25)14-15-32-29(36)17-24(3)20-33-30(37)22-34(4)5/h6-12,18,23-24,38H,13-17,19-22H2,1-5H3,(H,32,36)(H,33,37).

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

N-[3-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(dimethylamino)acetyl]amino]-3-methylbutanamide has a molecular weight of 602.80 g/mol, XLogP of 2.41, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(dimethylamino)acetyl]amino]-3-methylbutanamide is sourced from PubChem (CID 69263844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).