butyl N-[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate;4-methylbenzenesulfonic acid

C28H47N5O8S — CID 88608100

About butyl N-[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate;4-methylbenzenesulfonic acid

butyl N-[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate;4-methylbenzenesulfonic acid (PubChem CID 88608100) has the molecular formula C28H47N5O8S and a molecular weight of 613.78 g/mol. Its IUPAC name is butyl N-[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: butyl N-[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate;4-methylbenzenesulfonic acid
• PubChem CID: 88608100
• Molecular Formula: C28H47N5O8S
• Molecular Weight: 613.78 g/mol
• Exact Mass: 613.31
• IUPAC Name: butyl N-[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate;4-methylbenzenesulfonic acid
• SMILES: CCCCOC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C21H39N5O5.C7H8O3S/c1-4-5-13-31-21(30)24-15(9-6-7-11-22)20(29)26-12-8-10-16(26)19(28)25-17(14(2)3)18(23)27;1-6-2-4-7(5-3-6)11(8,9)10/h14-17H,4-13,22H2,1-3H3,(H2,23,27)(H,24,30)(H,25,28);2-5H,1H3,(H,8,9,10)/t15-,16-,17-;/m0./s1
• InChIKey: ZETTZZFBVNPOCA-FRKSIBALSA-N
• XLogP: 1.87
• TPSA: 211.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl N-[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate;4-methylbenzenesulfonic acid?

The IUPAC name of butyl N-[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate;4-methylbenzenesulfonic acid (CID 88608100) is butyl N-[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate;4-methylbenzenesulfonic acid.

What is the SMILES notation for butyl N-[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate;4-methylbenzenesulfonic acid?

The canonical SMILES for butyl N-[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate;4-methylbenzenesulfonic acid is CCCCOC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of butyl N-[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate;4-methylbenzenesulfonic acid?

The InChIKey is ZETTZZFBVNPOCA-FRKSIBALSA-N. The full InChI is InChI=1S/C21H39N5O5.C7H8O3S/c1-4-5-13-31-21(30)24-15(9-6-7-11-22)20(29)26-12-8-10-16(26)19(28)25-17(14(2)3)18(23)27;1-6-2-4-7(5-3-6)11(8,9)10/h14-17H,4-13,22H2,1-3H3,(H2,23,27)(H,24,30)(H,25,28);2-5H,1H3,(H,8,9,10)/t15-,16-,17-;/m0./s1.

What are the key properties of butyl N-[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate;4-methylbenzenesulfonic acid?

butyl N-[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate;4-methylbenzenesulfonic acid has a molecular weight of 613.78 g/mol, XLogP of 1.87, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 88608100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).