6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

C26H40N6O6 — CID 19949952

About 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (PubChem CID 19949952) has the molecular formula C26H40N6O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• PubChem CID: 19949952
• Molecular Formula: C26H40N6O6
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.30
• IUPAC Name: 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• SMILES: CC(C)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CCCCN)C(=O)O)C(C)O
• InChI: InChI=1S/C26H40N6O6/c1-14(2)21(31-23(34)18(28)12-16-13-29-19-9-5-4-8-17(16)19)24(35)32-22(15(3)33)25(36)30-20(26(37)38)10-6-7-11-27/h4-5,8-9,13-15,18,20-22,29,33H,6-7,10-12,27-28H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,37,38)
• InChIKey: MRXKOFKTGAEPPD-UHFFFAOYSA-N
• XLogP: -0.26
• TPSA: 212.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	-0.26
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 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (CID 19949952) is 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

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

What is the InChIKey of 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The InChIKey is MRXKOFKTGAEPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O6/c1-14(2)21(31-23(34)18(28)12-16-13-29-19-9-5-4-8-17(16)19)24(35)32-22(15(3)33)25(36)30-20(26(37)38)10-6-7-11-27/h4-5,8-9,13-15,18,20-22,29,33H,6-7,10-12,27-28H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,37,38).

What are the key properties of 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid has a molecular weight of 532.64 g/mol, XLogP of -0.26, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 19949952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).