(2S)-6-amino-2-[[(1R)-1-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-2-phenylethyl]-methylamino]hexanoic acid

C33H50N6O6S — CID 59649272

About (2S)-6-amino-2-[[(1R)-1-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-2-phenylethyl]-methylamino]hexanoic acid

(2S)-6-amino-2-[[(1R)-1-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-2-phenylethyl]-methylamino]hexanoic acid (PubChem CID 59649272) has the molecular formula C33H50N6O6S and a molecular weight of 658.87 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(1R)-1-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-2-phenylethyl]-methylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(1R)-1-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-2-phenylethyl]-methylamino]hexanoic acid
• PubChem CID: 59649272
• Molecular Formula: C33H50N6O6S
• Molecular Weight: 658.87 g/mol
• Exact Mass: 658.35
• IUPAC Name: (2S)-6-amino-2-[[(1R)-1-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-2-phenylethyl]-methylamino]hexanoic acid
• SMILES: C/C(N)=N\[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N[C@H](CCS(C)=O)C(=O)N[C@@H](Cc1ccccc1)N(C)[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C33H50N6O6S/c1-21-17-25(40)18-22(2)26(21)20-28(36-23(3)35)32(42)37-27(14-16-46(5)45)31(41)38-30(19-24-11-7-6-8-12-24)39(4)29(33(43)44)13-9-10-15-34/h6-8,11-12,17-18,27-30,40H,9-10,13-16,19-20,34H2,1-5H3,(H2,35,36)(H,37,42)(H,38,41)(H,43,44)/t27-,28+,29+,30-,46?/m1/s1
• InChIKey: SIGQBRCUCXDTHC-QPRRNTEKSA-N
• XLogP: 1.75
• TPSA: 200.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.87
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(1R)-1-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-2-phenylethyl]-methylamino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(1R)-1-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-2-phenylethyl]-methylamino]hexanoic acid (CID 59649272) is (2S)-6-amino-2-[[(1R)-1-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-2-phenylethyl]-methylamino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(1R)-1-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-2-phenylethyl]-methylamino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(1R)-1-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-2-phenylethyl]-methylamino]hexanoic acid is C/C(N)=N\[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N[C@H](CCS(C)=O)C(=O)N[C@@H](Cc1ccccc1)N(C)[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(1R)-1-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-2-phenylethyl]-methylamino]hexanoic acid?

The InChIKey is SIGQBRCUCXDTHC-QPRRNTEKSA-N. The full InChI is InChI=1S/C33H50N6O6S/c1-21-17-25(40)18-22(2)26(21)20-28(36-23(3)35)32(42)37-27(14-16-46(5)45)31(41)38-30(19-24-11-7-6-8-12-24)39(4)29(33(43)44)13-9-10-15-34/h6-8,11-12,17-18,27-30,40H,9-10,13-16,19-20,34H2,1-5H3,(H2,35,36)(H,37,42)(H,38,41)(H,43,44)/t27-,28+,29+,30-,46?/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(1R)-1-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-2-phenylethyl]-methylamino]hexanoic acid?

(2S)-6-amino-2-[[(1R)-1-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-2-phenylethyl]-methylamino]hexanoic acid has a molecular weight of 658.87 g/mol, XLogP of 1.75, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(1R)-1-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-2-phenylethyl]-methylamino]hexanoic acid is sourced from PubChem (CID 59649272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).