(2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

C27H40N4O5S — CID 100618461

About (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

(2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 100618461) has the molecular formula C27H40N4O5S and a molecular weight of 532.71 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
• PubChem CID: 100618461
• Molecular Formula: C27H40N4O5S
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.27
• IUPAC Name: (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C27H40N4O5S/c1-9-21(4)28-27(33)22(5)30(17-23-12-14-24(36-8)15-13-23)26(32)18-31(37(34,35)29(6)7)25-16-19(2)10-11-20(25)3/h10-16,21-22H,9,17-18H2,1-8H3,(H,28,33)/t21-,22-/m1/s1
• InChIKey: IOKSFSZMSGHYIY-FGZHOGPDSA-N
• XLogP: 3.26
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?

The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (CID 100618461) is (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?

The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C.

What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?

The InChIKey is IOKSFSZMSGHYIY-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H40N4O5S/c1-9-21(4)28-27(33)22(5)30(17-23-12-14-24(36-8)15-13-23)26(32)18-31(37(34,35)29(6)7)25-16-19(2)10-11-20(25)3/h10-16,21-22H,9,17-18H2,1-8H3,(H,28,33)/t21-,22-/m1/s1.

What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?

(2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 532.71 g/mol, XLogP of 3.26, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100618461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).