1-[2-(acetyloxymethyl)-5-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]benzoyl]azetidine-3-carboxylic acid;ethane;methanesulfonic acid

C29H47N5O11S — CID 178048716

About 1-[2-(acetyloxymethyl)-5-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]benzoyl]azetidine-3-carboxylic acid;ethane;methanesulfonic acid

1-[2-(acetyloxymethyl)-5-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]benzoyl]azetidine-3-carboxylic acid;ethane;methanesulfonic acid (PubChem CID 178048716) has the molecular formula C29H47N5O11S and a molecular weight of 673.79 g/mol. Its IUPAC name is 1-[2-(acetyloxymethyl)-5-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]benzoyl]azetidine-3-carboxylic acid;ethane;methanesulfonic acid.

Molecular Properties

• Compound Name: 1-[2-(acetyloxymethyl)-5-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]benzoyl]azetidine-3-carboxylic acid;ethane;methanesulfonic acid
• PubChem CID: 178048716
• Molecular Formula: C29H47N5O11S
• Molecular Weight: 673.79 g/mol
• Exact Mass: 673.30
• IUPAC Name: 1-[2-(acetyloxymethyl)-5-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]benzoyl]azetidine-3-carboxylic acid;ethane;methanesulfonic acid
• SMILES: CC.CC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CNC(C)C)C(C)C)cc1C(=O)N1CC(C(=O)O)C1.CS(=O)(=O)O
• InChI: InChI=1S/C26H37N5O8.C2H6.CH4O3S/c1-14(2)23(30-22(34)9-27-15(3)4)24(35)28-10-21(33)29-19-7-6-17(13-39-16(5)32)20(8-19)25(36)31-11-18(12-31)26(37)38;1-2;1-5(2,3)4/h6-8,14-15,18,23,27H,9-13H2,1-5H3,(H,28,35)(H,29,33)(H,30,34)(H,37,38);1-2H3;1H3,(H,2,3,4)
• InChIKey: KEQCPYRFBYAGGT-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 237.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.79
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(acetyloxymethyl)-5-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]benzoyl]azetidine-3-carboxylic acid;ethane;methanesulfonic acid?

The IUPAC name of 1-[2-(acetyloxymethyl)-5-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]benzoyl]azetidine-3-carboxylic acid;ethane;methanesulfonic acid (CID 178048716) is 1-[2-(acetyloxymethyl)-5-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]benzoyl]azetidine-3-carboxylic acid;ethane;methanesulfonic acid.

What is the SMILES notation for 1-[2-(acetyloxymethyl)-5-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]benzoyl]azetidine-3-carboxylic acid;ethane;methanesulfonic acid?

The canonical SMILES for 1-[2-(acetyloxymethyl)-5-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]benzoyl]azetidine-3-carboxylic acid;ethane;methanesulfonic acid is CC.CC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CNC(C)C)C(C)C)cc1C(=O)N1CC(C(=O)O)C1.CS(=O)(=O)O.

What is the InChIKey of 1-[2-(acetyloxymethyl)-5-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]benzoyl]azetidine-3-carboxylic acid;ethane;methanesulfonic acid?

The InChIKey is KEQCPYRFBYAGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O8.C2H6.CH4O3S/c1-14(2)23(30-22(34)9-27-15(3)4)24(35)28-10-21(33)29-19-7-6-17(13-39-16(5)32)20(8-19)25(36)31-11-18(12-31)26(37)38;1-2;1-5(2,3)4/h6-8,14-15,18,23,27H,9-13H2,1-5H3,(H,28,35)(H,29,33)(H,30,34)(H,37,38);1-2H3;1H3,(H,2,3,4).

What are the key properties of 1-[2-(acetyloxymethyl)-5-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]benzoyl]azetidine-3-carboxylic acid;ethane;methanesulfonic acid?

1-[2-(acetyloxymethyl)-5-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]benzoyl]azetidine-3-carboxylic acid;ethane;methanesulfonic acid has a molecular weight of 673.79 g/mol, XLogP of 0.63, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(acetyloxymethyl)-5-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]benzoyl]azetidine-3-carboxylic acid;ethane;methanesulfonic acid is sourced from PubChem (CID 178048716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).