(2S)-2-[benzyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide

C26H37N3O5S — CID 100733319

About (2S)-2-[benzyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide

(2S)-2-[benzyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide (PubChem CID 100733319) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is (2S)-2-[benzyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[benzyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 100733319
• Molecular Formula: C26H37N3O5S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.25
• IUPAC Name: (2S)-2-[benzyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
• SMILES: CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O
• InChI: InChI=1S/C26H37N3O5S/c1-6-24(26(31)27-20(2)3)28(19-21-11-8-7-9-12-21)25(30)13-10-18-29(35(5,32)33)22-14-16-23(34-4)17-15-22/h7-9,11-12,14-17,20,24H,6,10,13,18-19H2,1-5H3,(H,27,31)/t24-/m0/s1
• InChIKey: ZWLWOAUTIHIHAF-DEOSSOPVSA-N
• XLogP: 3.57
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?

The IUPAC name of (2S)-2-[benzyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide (CID 100733319) is (2S)-2-[benzyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide.

What is the SMILES notation for (2S)-2-[benzyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?

The canonical SMILES for (2S)-2-[benzyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide is CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[benzyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?

The InChIKey is ZWLWOAUTIHIHAF-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-6-24(26(31)27-20(2)3)28(19-21-11-8-7-9-12-21)25(30)13-10-18-29(35(5,32)33)22-14-16-23(34-4)17-15-22/h7-9,11-12,14-17,20,24H,6,10,13,18-19H2,1-5H3,(H,27,31)/t24-/m0/s1.

What are the key properties of (2S)-2-[benzyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?

(2S)-2-[benzyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 503.67 g/mol, XLogP of 3.57, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[benzyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 100733319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).