2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid

C33H43N7O5 — CID 19949060

About 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid

2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (PubChem CID 19949060) has the molecular formula C33H43N7O5 and a molecular weight of 617.75 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 19949060
• Molecular Formula: C33H43N7O5
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.33
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(CCCCN)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C33H43N7O5/c1-19(2)29(33(44)45)40-31(42)27(13-7-8-14-34)38-32(43)28(16-21-18-37-26-12-6-4-10-23(21)26)39-30(41)24(35)15-20-17-36-25-11-5-3-9-22(20)25/h3-6,9-12,17-19,24,27-29,36-37H,7-8,13-16,34-35H2,1-2H3,(H,38,43)(H,39,41)(H,40,42)(H,44,45)
• InChIKey: GCDMLRVNZXEZSI-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 208.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

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-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (CID 19949060) is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is GCDMLRVNZXEZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O5/c1-19(2)29(33(44)45)40-31(42)27(13-7-8-14-34)38-32(43)28(16-21-18-37-26-12-6-4-10-23(21)26)39-30(41)24(35)15-20-17-36-25-11-5-3-9-22(20)25/h3-6,9-12,17-19,24,27-29,36-37H,7-8,13-16,34-35H2,1-2H3,(H,38,43)(H,39,41)(H,40,42)(H,44,45).

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

2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid has a molecular weight of 617.75 g/mol, XLogP of 2.09, 16 rotatable bonds, 8 hydrogen bond donors, and 6 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-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 19949060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).