2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C31H42N6O6 — CID 19949859

About 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 19949859) has the molecular formula C31H42N6O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 19949859
• Molecular Formula: C31H42N6O6
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.32
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(C)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C31H42N6O6/c1-18(2)27(37-28(39)23(33)16-20-17-34-24-8-4-3-7-22(20)24)30(41)35-25(9-5-6-14-32)29(40)36-26(31(42)43)15-19-10-12-21(38)13-11-19/h3-4,7-8,10-13,17-18,23,25-27,34,38H,5-6,9,14-16,32-33H2,1-2H3,(H,35,41)(H,36,40)(H,37,39)(H,42,43)
• InChIKey: LVZZRFYUOZCNOW-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 212.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	1.31
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-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 19949859) is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is LVZZRFYUOZCNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O6/c1-18(2)27(37-28(39)23(33)16-20-17-34-24-8-4-3-7-22(20)24)30(41)35-25(9-5-6-14-32)29(40)36-26(31(42)43)15-19-10-12-21(38)13-11-19/h3-4,7-8,10-13,17-18,23,25-27,34,38H,5-6,9,14-16,32-33H2,1-2H3,(H,35,41)(H,36,40)(H,37,39)(H,42,43).

What are the key properties of 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 594.71 g/mol, XLogP of 1.31, 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-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 19949859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).