2-methylpropyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate

C33H35N5O5S — CID 10145644

About 2-methylpropyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate

2-methylpropyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate (PubChem CID 10145644) has the molecular formula C33H35N5O5S and a molecular weight of 613.74 g/mol. Its IUPAC name is 2-methylpropyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate
• PubChem CID: 10145644
• Molecular Formula: C33H35N5O5S
• Molecular Weight: 613.74 g/mol
• Exact Mass: 613.24
• IUPAC Name: 2-methylpropyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate
• SMILES: CC(C)COC(=O)/N=C(\N)c1cccc(NN(Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1
• InChI: InChI=1S/C33H35N5O5S/c1-23(2)22-43-33(40)36-31(34)26-12-9-13-28(20-26)37-38(21-24-10-5-4-6-11-24)32(39)35-27-18-16-25(17-19-27)29-14-7-8-15-30(29)44(3,41)42/h4-20,23,37H,21-22H2,1-3H3,(H,35,39)(H2,34,36,40)
• InChIKey: OFXPEOFHKOGOCU-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 143.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.74
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate?

The IUPAC name of 2-methylpropyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate (CID 10145644) is 2-methylpropyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate.

What is the SMILES notation for 2-methylpropyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate?

The canonical SMILES for 2-methylpropyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate is CC(C)COC(=O)/N=C(\N)c1cccc(NN(Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1.

What is the InChIKey of 2-methylpropyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate?

The InChIKey is OFXPEOFHKOGOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O5S/c1-23(2)22-43-33(40)36-31(34)26-12-9-13-28(20-26)37-38(21-24-10-5-4-6-11-24)32(39)35-27-18-16-25(17-19-27)29-14-7-8-15-30(29)44(3,41)42/h4-20,23,37H,21-22H2,1-3H3,(H,35,39)(H2,34,36,40).

What are the key properties of 2-methylpropyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate?

2-methylpropyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate has a molecular weight of 613.74 g/mol, XLogP of 6.32, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 10145644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).