2-[[2-[[2-[[2-[[2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C28H37N5O10S — CID 14803650

About 2-[[2-[[2-[[2-[[2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[[2-[[2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 14803650) has the molecular formula C28H37N5O10S and a molecular weight of 635.70 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 14803650
• Molecular Formula: C28H37N5O10S
• Molecular Weight: 635.70 g/mol
• Exact Mass: 635.23
• IUPAC Name: 2-[[2-[[2-[[2-[[2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C28H37N5O10S/c1-17(2)12-23(28(38)39)33-27(37)22(14-18-6-4-3-5-7-18)32-25(35)16-30-24(34)15-31-26(36)21(29)13-19-8-10-20(11-9-19)43-44(40,41)42/h3-11,17,21-23H,12-16,29H2,1-2H3,(H,30,34)(H,31,36)(H,32,35)(H,33,37)(H,38,39)(H,40,41,42)
• InChIKey: WMLDZIPRMZWLPL-UHFFFAOYSA-N
• XLogP: -0.69
• TPSA: 243.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.70
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 14803650) is 2-[[2-[[2-[[2-[[2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is WMLDZIPRMZWLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O10S/c1-17(2)12-23(28(38)39)33-27(37)22(14-18-6-4-3-5-7-18)32-25(35)16-30-24(34)15-31-26(36)21(29)13-19-8-10-20(11-9-19)43-44(40,41)42/h3-11,17,21-23H,12-16,29H2,1-2H3,(H,30,34)(H,31,36)(H,32,35)(H,33,37)(H,38,39)(H,40,41,42).

What are the key properties of 2-[[2-[[2-[[2-[[2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

2-[[2-[[2-[[2-[[2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 635.70 g/mol, XLogP of -0.69, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 14803650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).