[(5S)-5-[[(2S)-2-acetamido-6-methyl-5-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium

C45H69N8O8+ — CID 59973292

About [(5S)-5-[[(2S)-2-acetamido-6-methyl-5-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium

[(5S)-5-[[(2S)-2-acetamido-6-methyl-5-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium (PubChem CID 59973292) has the molecular formula C45H69N8O8+ and a molecular weight of 850.09 g/mol. Its IUPAC name is [(5S)-5-[[(2S)-2-acetamido-6-methyl-5-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium.

Molecular Properties

• Compound Name: [(5S)-5-[[(2S)-2-acetamido-6-methyl-5-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium
• PubChem CID: 59973292
• Molecular Formula: C45H69N8O8+
• Molecular Weight: 850.09 g/mol
• Exact Mass: 849.52
• IUPAC Name: [(5S)-5-[[(2S)-2-acetamido-6-methyl-5-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium
• SMILES: CC(=O)N[C@@H](CCC(=O)C(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
• InChI: InChI=1S/C45H68N8O8/c1-27(2)24-36(51-41(57)33(20-14-15-23-46)49-42(58)34(48-30(7)54)21-22-38(55)28(3)4)44(60)53-39(29(5)6)45(61)52-37(26-32-18-12-9-13-19-32)43(59)50-35(40(47)56)25-31-16-10-8-11-17-31/h8-13,16-19,27-29,33-37,39H,14-15,20-26,46H2,1-7H3,(H2,47,56)(H,48,54)(H,49,58)(H,50,59)(H,51,57)(H,52,61)(H,53,60)/p+1/t33-,34-,35-,36-,37-,39-/m0/s1
• InChIKey: ZWFOJYAHJQSFCT-GVLRDWILSA-O
• XLogP: 1.01
• TPSA: 262.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.09
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[(2S)-2-acetamido-6-methyl-5-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium?

The IUPAC name of [(5S)-5-[[(2S)-2-acetamido-6-methyl-5-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium (CID 59973292) is [(5S)-5-[[(2S)-2-acetamido-6-methyl-5-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium.

What is the SMILES notation for [(5S)-5-[[(2S)-2-acetamido-6-methyl-5-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium?

The canonical SMILES for [(5S)-5-[[(2S)-2-acetamido-6-methyl-5-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium is CC(=O)N[C@@H](CCC(=O)C(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C.

What is the InChIKey of [(5S)-5-[[(2S)-2-acetamido-6-methyl-5-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium?

The InChIKey is ZWFOJYAHJQSFCT-GVLRDWILSA-O. The full InChI is InChI=1S/C45H68N8O8/c1-27(2)24-36(51-41(57)33(20-14-15-23-46)49-42(58)34(48-30(7)54)21-22-38(55)28(3)4)44(60)53-39(29(5)6)45(61)52-37(26-32-18-12-9-13-19-32)43(59)50-35(40(47)56)25-31-16-10-8-11-17-31/h8-13,16-19,27-29,33-37,39H,14-15,20-26,46H2,1-7H3,(H2,47,56)(H,48,54)(H,49,58)(H,50,59)(H,51,57)(H,52,61)(H,53,60)/p+1/t33-,34-,35-,36-,37-,39-/m0/s1.

What are the key properties of [(5S)-5-[[(2S)-2-acetamido-6-methyl-5-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium?

[(5S)-5-[[(2S)-2-acetamido-6-methyl-5-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium has a molecular weight of 850.09 g/mol, XLogP of 1.01, 27 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[[(2S)-2-acetamido-6-methyl-5-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium is sourced from PubChem (CID 59973292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).