[(3R)-2-[[[2-(dimethylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(3-methylbutyl)amino]butyl]benzene

C29H53N5O6S — CID 57181956

About [(3R)-2-[[[2-(dimethylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(3-methylbutyl)amino]butyl]benzene

[(3R)-2-[[[2-(dimethylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(3-methylbutyl)amino]butyl]benzene (PubChem CID 57181956) has the molecular formula C29H53N5O6S and a molecular weight of 599.84 g/mol. Its IUPAC name is [(3R)-2-[[[2-(dimethylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(3-methylbutyl)amino]butyl]benzene.

Molecular Properties

• Compound Name: [(3R)-2-[[[2-(dimethylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(3-methylbutyl)amino]butyl]benzene
• PubChem CID: 57181956
• Molecular Formula: C29H53N5O6S
• Molecular Weight: 599.84 g/mol
• Exact Mass: 599.37
• IUPAC Name: [(3R)-2-[[[2-(dimethylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(3-methylbutyl)amino]butyl]benzene
• SMILES: CC(C)CCN(C[C@@H](O)C(Cc1ccccc1)N(NC(=O)CN(C)C)C(=O)CC(C)(C)C)S(=O)(=O)NC(C)(C)CO
• InChI: InChI=1S/C29H53N5O6S/c1-22(2)15-16-33(41(39,40)31-29(6,7)21-35)19-25(36)24(17-23-13-11-10-12-14-23)34(27(38)18-28(3,4)5)30-26(37)20-32(8)9/h10-14,22,24-25,31,35-36H,15-21H2,1-9H3,(H,30,37)/t24?,25-/m1/s1
• InChIKey: MNSHDCSDIPUCBC-WUBHUQEYSA-N
• XLogP: 1.77
• TPSA: 142.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.84
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[[[2-(dimethylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(3-methylbutyl)amino]butyl]benzene?

The IUPAC name of [(3R)-2-[[[2-(dimethylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(3-methylbutyl)amino]butyl]benzene (CID 57181956) is [(3R)-2-[[[2-(dimethylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(3-methylbutyl)amino]butyl]benzene.

What is the SMILES notation for [(3R)-2-[[[2-(dimethylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(3-methylbutyl)amino]butyl]benzene?

The canonical SMILES for [(3R)-2-[[[2-(dimethylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(3-methylbutyl)amino]butyl]benzene is CC(C)CCN(C[C@@H](O)C(Cc1ccccc1)N(NC(=O)CN(C)C)C(=O)CC(C)(C)C)S(=O)(=O)NC(C)(C)CO.

What is the InChIKey of [(3R)-2-[[[2-(dimethylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(3-methylbutyl)amino]butyl]benzene?

The InChIKey is MNSHDCSDIPUCBC-WUBHUQEYSA-N. The full InChI is InChI=1S/C29H53N5O6S/c1-22(2)15-16-33(41(39,40)31-29(6,7)21-35)19-25(36)24(17-23-13-11-10-12-14-23)34(27(38)18-28(3,4)5)30-26(37)20-32(8)9/h10-14,22,24-25,31,35-36H,15-21H2,1-9H3,(H,30,37)/t24?,25-/m1/s1.

What are the key properties of [(3R)-2-[[[2-(dimethylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(3-methylbutyl)amino]butyl]benzene?

[(3R)-2-[[[2-(dimethylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(3-methylbutyl)amino]butyl]benzene has a molecular weight of 599.84 g/mol, XLogP of 1.77, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-[[[2-(dimethylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(3-methylbutyl)amino]butyl]benzene is sourced from PubChem (CID 57181956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).