(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C36H40ClN3O5S — CID 125090686

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 125090686) has the molecular formula C36H40ClN3O5S and a molecular weight of 662.25 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
• PubChem CID: 125090686
• Molecular Formula: C36H40ClN3O5S
• Molecular Weight: 662.25 g/mol
• Exact Mass: 661.24
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C36H40ClN3O5S/c1-26-21-29(37)19-20-32(26)40(46(43,44)31-17-10-7-11-18-31)25-34(41)39(24-28-15-12-16-30(22-28)45-5)33(35(42)38-36(2,3)4)23-27-13-8-6-9-14-27/h6-22,33H,23-25H2,1-5H3,(H,38,42)/t33-/m1/s1
• InChIKey: HTEDKZITGWZQTE-MGBGTMOVSA-N
• XLogP: 6.41
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.25
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 125090686) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

The InChIKey is HTEDKZITGWZQTE-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H40ClN3O5S/c1-26-21-29(37)19-20-32(26)40(46(43,44)31-17-10-7-11-18-31)25-34(41)39(24-28-15-12-16-30(22-28)45-5)33(35(42)38-36(2,3)4)23-27-13-8-6-9-14-27/h6-22,33H,23-25H2,1-5H3,(H,38,42)/t33-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 662.25 g/mol, XLogP of 6.41, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 125090686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).