(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C36H40ClN3O6S — CID 125086072

About (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 125086072) has the molecular formula C36H40ClN3O6S and a molecular weight of 678.25 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
• PubChem CID: 125086072
• Molecular Formula: C36H40ClN3O6S
• Molecular Weight: 678.25 g/mol
• Exact Mass: 677.23
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C36H40ClN3O6S/c1-36(2,3)38-35(42)32(22-26-13-8-6-9-14-26)39(24-27-15-12-16-29(21-27)45-4)34(41)25-40(31-23-28(37)19-20-33(31)46-5)47(43,44)30-17-10-7-11-18-30/h6-21,23,32H,22,24-25H2,1-5H3,(H,38,42)/t32-/m1/s1
• InChIKey: DNEZUOOFZXIMFS-JGCGQSQUSA-N
• XLogP: 6.11
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.25
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 125086072) is (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

The InChIKey is DNEZUOOFZXIMFS-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H40ClN3O6S/c1-36(2,3)38-35(42)32(22-26-13-8-6-9-14-26)39(24-27-15-12-16-29(21-27)45-4)34(41)25-40(31-23-28(37)19-20-33(31)46-5)47(43,44)30-17-10-7-11-18-30/h6-21,23,32H,22,24-25H2,1-5H3,(H,38,42)/t32-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 678.25 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 125086072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).