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

C32H44N6O6 — CID 18301768

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

2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18301768) has the molecular formula C32H44N6O6 and a molecular weight of 608.74 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18301768
• Molecular Formula: C32H44N6O6
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.33
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C32H44N6O6/c1-19(2)15-24(34)29(40)37-27(16-20-10-12-22(39)13-11-20)31(42)36-26(9-5-6-14-33)30(41)38-28(32(43)44)17-21-18-35-25-8-4-3-7-23(21)25/h3-4,7-8,10-13,18-19,24,26-28,35,39H,5-6,9,14-17,33-34H2,1-2H3,(H,36,42)(H,37,40)(H,38,41)(H,43,44)
• InChIKey: KRQKLHYWGRRZRV-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 212.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	1.70
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-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18301768) is 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

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

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

The InChIKey is KRQKLHYWGRRZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O6/c1-19(2)15-24(34)29(40)37-27(16-20-10-12-22(39)13-11-20)31(42)36-26(9-5-6-14-33)30(41)38-28(32(43)44)17-21-18-35-25-8-4-3-7-23(21)25/h3-4,7-8,10-13,18-19,24,26-28,35,39H,5-6,9,14-17,33-34H2,1-2H3,(H,36,42)(H,37,40)(H,38,41)(H,43,44).

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

2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 608.74 g/mol, XLogP of 1.70, 17 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-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18301768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).