(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide

C33H36FN3O4S — CID 125095470

About (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide

(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 125095470) has the molecular formula C33H36FN3O4S and a molecular weight of 589.73 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125095470
• Molecular Formula: C33H36FN3O4S
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.24
• IUPAC Name: (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• SMILES: CN(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C33H36FN3O4S/c1-33(2,3)35-32(39)30(20-24-10-6-5-7-11-24)37(22-25-14-17-28(34)18-15-25)31(38)23-36(4)42(40,41)29-19-16-26-12-8-9-13-27(26)21-29/h5-19,21,30H,20,22-23H2,1-4H3,(H,35,39)/t30-/m1/s1
• InChIKey: NFZHJLSWQYUELD-SSEXGKCCSA-N
• XLogP: 5.15
• 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	589.73
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (CID 125095470) is (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is CN(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

The InChIKey is NFZHJLSWQYUELD-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H36FN3O4S/c1-33(2,3)35-32(39)30(20-24-10-6-5-7-11-24)37(22-25-14-17-28(34)18-15-25)31(38)23-36(4)42(40,41)29-19-16-26-12-8-9-13-27(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)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 589.73 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125095470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).