2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C29H38N6O6 — CID 18742538

About 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18742538) has the molecular formula C29H38N6O6 and a molecular weight of 566.66 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18742538
• Molecular Formula: C29H38N6O6
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.29
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C29H38N6O6/c30-13-7-6-12-23(27(38)35-25(29(40)41)15-19-16-32-22-11-5-4-10-20(19)22)33-28(39)24(34-26(37)21(31)17-36)14-18-8-2-1-3-9-18/h1-5,8-11,16,21,23-25,32,36H,6-7,12-15,17,30-31H2,(H,33,39)(H,34,37)(H,35,38)(H,40,41)
• InChIKey: MIPLQLXKDCABHG-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 212.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	8
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-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18742538) is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is MIPLQLXKDCABHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O6/c30-13-7-6-12-23(27(38)35-25(29(40)41)15-19-16-32-22-11-5-4-10-20(19)22)33-28(39)24(34-26(37)21(31)17-36)14-18-8-2-1-3-9-18/h1-5,8-11,16,21,23-25,32,36H,6-7,12-15,17,30-31H2,(H,33,39)(H,34,37)(H,35,38)(H,40,41).

What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 566.66 g/mol, XLogP of -0.06, 16 rotatable bonds, 8 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-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18742538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).