(2S)-N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[2-(dimethylamino)ethylamino]-N-methyl-1-oxo-3-phenylpropan-2-amine oxide

C30H44N6O6S — CID 22809417

About (2S)-N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[2-(dimethylamino)ethylamino]-N-methyl-1-oxo-3-phenylpropan-2-amine oxide

(2S)-N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[2-(dimethylamino)ethylamino]-N-methyl-1-oxo-3-phenylpropan-2-amine oxide (PubChem CID 22809417) has the molecular formula C30H44N6O6S and a molecular weight of 616.79 g/mol. Its IUPAC name is (2S)-N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[2-(dimethylamino)ethylamino]-N-methyl-1-oxo-3-phenylpropan-2-amine oxide.

Molecular Properties

• Compound Name: (2S)-N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[2-(dimethylamino)ethylamino]-N-methyl-1-oxo-3-phenylpropan-2-amine oxide
• PubChem CID: 22809417
• Molecular Formula: C30H44N6O6S
• Molecular Weight: 616.79 g/mol
• Exact Mass: 616.30
• IUPAC Name: (2S)-N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[2-(dimethylamino)ethylamino]-N-methyl-1-oxo-3-phenylpropan-2-amine oxide
• SMILES: CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)[N+](C)([O-])[C@@H](Cc1ccccc1)C(=O)NCCN(C)C
• InChI: InChI=1S/C30H44N6O6S/c1-35(2)16-15-32-30(41)26(19-21-8-6-5-7-9-21)36(3,42)27(38)20-33-29(40)25(14-17-43-4)34-28(39)24(31)18-22-10-12-23(37)13-11-22/h5-13,24-26,37H,14-20,31H2,1-4H3,(H,32,41)(H,33,40)(H,34,39)/t24-,25+,26-,36?/m0/s1
• InChIKey: JKDWBIHLKVZYHG-QSDDHMLISA-N
• XLogP: 0.38
• TPSA: 176.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.79
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[2-(dimethylamino)ethylamino]-N-methyl-1-oxo-3-phenylpropan-2-amine oxide?

The IUPAC name of (2S)-N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[2-(dimethylamino)ethylamino]-N-methyl-1-oxo-3-phenylpropan-2-amine oxide (CID 22809417) is (2S)-N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[2-(dimethylamino)ethylamino]-N-methyl-1-oxo-3-phenylpropan-2-amine oxide.

What is the SMILES notation for (2S)-N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[2-(dimethylamino)ethylamino]-N-methyl-1-oxo-3-phenylpropan-2-amine oxide?

The canonical SMILES for (2S)-N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[2-(dimethylamino)ethylamino]-N-methyl-1-oxo-3-phenylpropan-2-amine oxide is CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)[N+](C)([O-])[C@@H](Cc1ccccc1)C(=O)NCCN(C)C.

What is the InChIKey of (2S)-N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[2-(dimethylamino)ethylamino]-N-methyl-1-oxo-3-phenylpropan-2-amine oxide?

The InChIKey is JKDWBIHLKVZYHG-QSDDHMLISA-N. The full InChI is InChI=1S/C30H44N6O6S/c1-35(2)16-15-32-30(41)26(19-21-8-6-5-7-9-21)36(3,42)27(38)20-33-29(40)25(14-17-43-4)34-28(39)24(31)18-22-10-12-23(37)13-11-22/h5-13,24-26,37H,14-20,31H2,1-4H3,(H,32,41)(H,33,40)(H,34,39)/t24-,25+,26-,36?/m0/s1.

What are the key properties of (2S)-N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[2-(dimethylamino)ethylamino]-N-methyl-1-oxo-3-phenylpropan-2-amine oxide?

(2S)-N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[2-(dimethylamino)ethylamino]-N-methyl-1-oxo-3-phenylpropan-2-amine oxide has a molecular weight of 616.79 g/mol, XLogP of 0.38, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-1-[2-(dimethylamino)ethylamino]-N-methyl-1-oxo-3-phenylpropan-2-amine oxide is sourced from PubChem (CID 22809417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).