(2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide

C33H36BrN3O4S — CID 125087276

About (2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 125087276) has the molecular formula C33H36BrN3O4S and a molecular weight of 650.64 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide
• PubChem CID: 125087276
• Molecular Formula: C33H36BrN3O4S
• Molecular Weight: 650.64 g/mol
• Exact Mass: 649.16
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide
• SMILES: CN(CC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C33H36BrN3O4S/c1-33(2,3)35-32(39)30(20-24-11-6-5-7-12-24)37(22-25-13-10-16-28(34)19-25)31(38)23-36(4)42(40,41)29-18-17-26-14-8-9-15-27(26)21-29/h5-19,21,30H,20,22-23H2,1-4H3,(H,35,39)/t30-/m1/s1
• InChIKey: FBBZIIFFCJLMEO-SSEXGKCCSA-N
• XLogP: 5.78
• 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	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 125087276) is (2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide is CN(CC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc2ccccc2c1.

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

The InChIKey is FBBZIIFFCJLMEO-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H36BrN3O4S/c1-33(2,3)35-32(39)30(20-24-11-6-5-7-12-24)37(22-25-13-10-16-28(34)19-25)31(38)23-36(4)42(40,41)29-18-17-26-14-8-9-15-27(26)21-29/h5-19,21,30H,20,22-23H2,1-4H3,(H,35,39)/t30-/m1/s1.

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

(2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 650.64 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-bromophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 125087276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).