2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C27H45N5O6 — CID 18295241

About 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18295241) has the molecular formula C27H45N5O6 and a molecular weight of 535.69 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18295241
• Molecular Formula: C27H45N5O6
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.34
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)CC
• InChI: InChI=1S/C27H45N5O6/c1-5-16(3)22(29)25(35)32-23(17(4)6-2)26(36)30-20(9-7-8-14-28)24(34)31-21(27(37)38)15-18-10-12-19(33)13-11-18/h10-13,16-17,20-23,33H,5-9,14-15,28-29H2,1-4H3,(H,30,36)(H,31,34)(H,32,35)(H,37,38)
• InChIKey: ZAUMCZQWBJNDKS-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18295241) is 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CCC(C)C(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)CC.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is ZAUMCZQWBJNDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N5O6/c1-5-16(3)22(29)25(35)32-23(17(4)6-2)26(36)30-20(9-7-8-14-28)24(34)31-21(27(37)38)15-18-10-12-19(33)13-11-18/h10-13,16-17,20-23,33H,5-9,14-15,28-29H2,1-4H3,(H,30,36)(H,31,34)(H,32,35)(H,37,38).

What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 535.69 g/mol, XLogP of 1.02, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18295241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).