(2S)-N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide

C29H41N3O6S — CID 100596713

About (2S)-N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide

(2S)-N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide (PubChem CID 100596713) has the molecular formula C29H41N3O6S and a molecular weight of 559.73 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
• PubChem CID: 100596713
• Molecular Formula: C29H41N3O6S
• Molecular Weight: 559.73 g/mol
• Exact Mass: 559.27
• IUPAC Name: (2S)-N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
• SMILES: CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O
• InChI: InChI=1S/C29H41N3O6S/c1-6-25(29(34)30-23-10-8-7-9-11-23)31(19-22-13-15-24(37-3)16-14-22)28(33)20-32(39(5,35)36)26-18-21(2)12-17-27(26)38-4/h12-18,23,25H,6-11,19-20H2,1-5H3,(H,30,34)/t25-/m0/s1
• InChIKey: BWKFWGHQNFFGHM-VWLOTQADSA-N
• XLogP: 4.03
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.73
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide (CID 100596713) is (2S)-N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O.

What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?

The InChIKey is BWKFWGHQNFFGHM-VWLOTQADSA-N. The full InChI is InChI=1S/C29H41N3O6S/c1-6-25(29(34)30-23-10-8-7-9-11-23)31(19-22-13-15-24(37-3)16-14-22)28(33)20-32(39(5,35)36)26-18-21(2)12-17-27(26)38-4/h12-18,23,25H,6-11,19-20H2,1-5H3,(H,30,34)/t25-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?

(2S)-N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 559.73 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100596713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).