(2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide

C38H44FN3O8S — CID 125083162

About (2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125083162) has the molecular formula C38H44FN3O8S and a molecular weight of 721.85 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 125083162
• Molecular Formula: C38H44FN3O8S
• Molecular Weight: 721.85 g/mol
• Exact Mass: 721.28
• IUPAC Name: (2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
• SMILES: COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C38H44FN3O8S/c1-38(2,3)40-37(44)32(21-26-11-9-8-10-12-26)41(24-27-13-15-28(39)16-14-27)36(43)25-42(31-22-29(47-4)17-19-33(31)48-5)51(45,46)30-18-20-34(49-6)35(23-30)50-7/h8-20,22-23,32H,21,24-25H2,1-7H3,(H,40,44)/t32-/m1/s1
• InChIKey: BJAYWPQTXOYOBJ-JGCGQSQUSA-N
• XLogP: 5.61
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.85
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 125083162) is (2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is BJAYWPQTXOYOBJ-JGCGQSQUSA-N. The full InChI is InChI=1S/C38H44FN3O8S/c1-38(2,3)40-37(44)32(21-26-11-9-8-10-12-26)41(24-27-13-15-28(39)16-14-27)36(43)25-42(31-22-29(47-4)17-19-33(31)48-5)51(45,46)30-18-20-34(49-6)35(23-30)50-7/h8-20,22-23,32H,21,24-25H2,1-7H3,(H,40,44)/t32-/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?

(2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 721.85 g/mol, XLogP of 5.61, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125083162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).