(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide

C32H53N7O6S — CID 123152831

About (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide

(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide (PubChem CID 123152831) has the molecular formula C32H53N7O6S and a molecular weight of 663.89 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
• PubChem CID: 123152831
• Molecular Formula: C32H53N7O6S
• Molecular Weight: 663.89 g/mol
• Exact Mass: 663.38
• IUPAC Name: (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
• SMILES: CSCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C=O)C(C)C)C(C)C
• InChI: InChI=1S/C32H53N7O6S/c1-20(2)26(19-40)38-32(45)28(21(3)4)39-31(44)24(13-9-10-15-33)36-27(41)18-35-30(43)25(14-16-46-5)37-29(42)23(34)17-22-11-7-6-8-12-22/h6-8,11-12,19-21,23-26,28H,9-10,13-18,33-34H2,1-5H3,(H,35,43)(H,36,41)(H,37,42)(H,38,45)(H,39,44)/t23-,24-,25-,26+,28-/m0/s1
• InChIKey: MEUMXSUFNAITAG-SVNGMSFNSA-N
• XLogP: 0.00
• TPSA: 214.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.89
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide (CID 123152831) is (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide is CSCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C=O)C(C)C)C(C)C.

What is the InChIKey of (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide?

The InChIKey is MEUMXSUFNAITAG-SVNGMSFNSA-N. The full InChI is InChI=1S/C32H53N7O6S/c1-20(2)26(19-40)38-32(45)28(21(3)4)39-31(44)24(13-9-10-15-33)36-27(41)18-35-30(43)25(14-16-46-5)37-29(42)23(34)17-22-11-7-6-8-12-22/h6-8,11-12,19-21,23-26,28H,9-10,13-18,33-34H2,1-5H3,(H,35,43)(H,36,41)(H,37,42)(H,38,45)(H,39,44)/t23-,24-,25-,26+,28-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide?

(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide has a molecular weight of 663.89 g/mol, XLogP of 0.00, 22 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 123152831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).