(2S)-N-[(2R)-butan-2-yl]-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide

C28H41N3O6S — CID 125078353

About (2S)-N-[(2R)-butan-2-yl]-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide (PubChem CID 125078353) has the molecular formula C28H41N3O6S and a molecular weight of 547.72 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
• PubChem CID: 125078353
• Molecular Formula: C28H41N3O6S
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.27
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O
• InChI: InChI=1S/C28H41N3O6S/c1-7-21(3)29-28(33)26(8-2)30(20-22-14-16-24(36-4)17-15-22)27(32)13-10-18-31(38(6,34)35)23-11-9-12-25(19-23)37-5/h9,11-12,14-17,19,21,26H,7-8,10,13,18,20H2,1-6H3,(H,29,33)/t21-,26+/m1/s1
• InChIKey: GEKFETSFAZDVGW-RLWLMLJZSA-N
• XLogP: 3.97
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide (CID 125078353) is (2S)-N-[(2R)-butan-2-yl]-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?

The InChIKey is GEKFETSFAZDVGW-RLWLMLJZSA-N. The full InChI is InChI=1S/C28H41N3O6S/c1-7-21(3)29-28(33)26(8-2)30(20-22-14-16-24(36-4)17-15-22)27(32)13-10-18-31(38(6,34)35)23-11-9-12-25(19-23)37-5/h9,11-12,14-17,19,21,26H,7-8,10,13,18,20H2,1-6H3,(H,29,33)/t21-,26+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 547.72 g/mol, XLogP of 3.97, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125078353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).