2-amino-N-[1-[[1-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonylhydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide

C27H42N6O5S — CID 53463746

About 2-amino-N-[1-[[1-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonylhydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide

2-amino-N-[1-[[1-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonylhydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide (PubChem CID 53463746) has the molecular formula C27H42N6O5S and a molecular weight of 562.74 g/mol. Its IUPAC name is 2-amino-N-[1-[[1-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonylhydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[[1-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonylhydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
• PubChem CID: 53463746
• Molecular Formula: C27H42N6O5S
• Molecular Weight: 562.74 g/mol
• Exact Mass: 562.29
• IUPAC Name: 2-amino-N-[1-[[1-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonylhydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
• SMILES: CC(C)C(N)C(=O)NC(C(=O)NC(C(=O)NNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(C)C)C(C)C
• InChI: InChI=1S/C27H42N6O5S/c1-15(2)22(28)25(34)29-23(16(3)4)26(35)30-24(17(5)6)27(36)31-32-39(37,38)21-14-10-11-18-19(21)12-9-13-20(18)33(7)8/h9-17,22-24,32H,28H2,1-8H3,(H,29,34)(H,30,35)(H,31,36)
• InChIKey: AWIZJVIMVDVVFV-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 162.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.74
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	5
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 2-amino-N-[1-[[1-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonylhydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide?

The IUPAC name of 2-amino-N-[1-[[1-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonylhydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide (CID 53463746) is 2-amino-N-[1-[[1-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonylhydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide.

What is the SMILES notation for 2-amino-N-[1-[[1-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonylhydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide?

The canonical SMILES for 2-amino-N-[1-[[1-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonylhydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide is CC(C)C(N)C(=O)NC(C(=O)NC(C(=O)NNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(C)C)C(C)C.

What is the InChIKey of 2-amino-N-[1-[[1-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonylhydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide?

The InChIKey is AWIZJVIMVDVVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O5S/c1-15(2)22(28)25(34)29-23(16(3)4)26(35)30-24(17(5)6)27(36)31-32-39(37,38)21-14-10-11-18-19(21)12-9-13-20(18)33(7)8/h9-17,22-24,32H,28H2,1-8H3,(H,29,34)(H,30,35)(H,31,36).

What are the key properties of 2-amino-N-[1-[[1-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonylhydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide?

2-amino-N-[1-[[1-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonylhydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide has a molecular weight of 562.74 g/mol, XLogP of 1.48, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[[1-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonylhydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 53463746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).