(2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

C25H35N3O6S — CID 100729750

About (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

(2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 100729750) has the molecular formula C25H35N3O6S and a molecular weight of 505.64 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 100729750
• Molecular Formula: C25H35N3O6S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.22
• IUPAC Name: (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
• SMILES: CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O
• InChI: InChI=1S/C25H35N3O6S/c1-7-21(25(30)26-18(2)3)27(16-19-11-9-8-10-12-19)24(29)17-28(35(6,31)32)20-13-14-22(33-4)23(15-20)34-5/h8-15,18,21H,7,16-17H2,1-6H3,(H,26,30)/t21-/m0/s1
• InChIKey: AUOLOYOXVSSIAD-NRFANRHFSA-N
• XLogP: 2.80
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

The IUPAC name of (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (CID 100729750) is (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

What is the SMILES notation for (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

The canonical SMILES for (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

The InChIKey is AUOLOYOXVSSIAD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H35N3O6S/c1-7-21(25(30)26-18(2)3)27(16-19-11-9-8-10-12-19)24(29)17-28(35(6,31)32)20-13-14-22(33-4)23(15-20)34-5/h8-15,18,21H,7,16-17H2,1-6H3,(H,26,30)/t21-/m0/s1.

What are the key properties of (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

(2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 505.64 g/mol, XLogP of 2.80, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 100729750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).