2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid

C44H67N9O14 — CID 22361053

About 2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 22361053) has the molecular formula C44H67N9O14 and a molecular weight of 946.07 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 22361053
• Molecular Formula: C44H67N9O14
• Molecular Weight: 946.07 g/mol
• Exact Mass: 945.48
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)C(NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(N)C(C)O)C(C)O)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)O
• InChI: InChI=1S/C44H67N9O14/c1-22(2)34(51-43(65)36(25(5)57)52-37(59)29(13-9-10-18-45)47-40(62)33(46)23(3)55)41(63)50-32(21-54)39(61)48-30(19-27-14-16-28(58)17-15-27)38(60)53-35(24(4)56)42(64)49-31(44(66)67)20-26-11-7-6-8-12-26/h6-8,11-12,14-17,22-25,29-36,54-58H,9-10,13,18-21,45-46H2,1-5H3,(H,47,62)(H,48,61)(H,49,64)(H,50,63)(H,51,65)(H,52,59)(H,53,60)(H,66,67)
• InChIKey: XXEMQKUEWPERCY-UHFFFAOYSA-N
• XLogP: -4.10
• TPSA: 394.19 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.07
LogP ≤ 5	-4.10
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid (CID 22361053) is 2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid is CC(C)C(NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(N)C(C)O)C(C)O)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is XXEMQKUEWPERCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H67N9O14/c1-22(2)34(51-43(65)36(25(5)57)52-37(59)29(13-9-10-18-45)47-40(62)33(46)23(3)55)41(63)50-32(21-54)39(61)48-30(19-27-14-16-28(58)17-15-27)38(60)53-35(24(4)56)42(64)49-31(44(66)67)20-26-11-7-6-8-12-26/h6-8,11-12,14-17,22-25,29-36,54-58H,9-10,13,18-21,45-46H2,1-5H3,(H,47,62)(H,48,61)(H,49,64)(H,50,63)(H,51,65)(H,52,59)(H,53,60)(H,66,67).

What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?

2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 946.07 g/mol, XLogP of -4.10, 28 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22361053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).