2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide

C33H36BrN3O4S — CID 133192905

About 2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133192905) has the molecular formula C33H36BrN3O4S and a molecular weight of 650.64 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide
• PubChem CID: 133192905
• Molecular Formula: C33H36BrN3O4S
• Molecular Weight: 650.64 g/mol
• Exact Mass: 649.16
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide
• SMILES: CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
• InChI: InChI=1S/C33H36BrN3O4S/c1-33(2,3)35-32(39)30(21-24-12-6-5-7-13-24)36(22-25-14-10-17-27(34)20-25)31(38)23-37(42(4,40)41)29-19-11-16-26-15-8-9-18-28(26)29/h5-20,30H,21-23H2,1-4H3,(H,35,39)
• InChIKey: HOESYZRFCJUFEY-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.64
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133192905) is 2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide?

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O.

What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide?

The InChIKey is HOESYZRFCJUFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36BrN3O4S/c1-33(2,3)35-32(39)30(21-24-12-6-5-7-13-24)36(22-25-14-10-17-27(34)20-25)31(38)23-37(42(4,40)41)29-19-11-16-26-15-8-9-18-28(26)29/h5-20,30H,21-23H2,1-4H3,(H,35,39).

What are the key properties of 2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide?

2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 650.64 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133192905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).