6-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

C25H37N7O7 — CID 18744030

About 6-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

6-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 18744030) has the molecular formula C25H37N7O7 and a molecular weight of 547.61 g/mol. Its IUPAC name is 6-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• PubChem CID: 18744030
• Molecular Formula: C25H37N7O7
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.28
• IUPAC Name: 6-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CCC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CO)C(=O)O
• InChI: InChI=1S/C25H37N7O7/c26-10-4-3-7-19(25(38)39)31-23(36)18(8-9-21(28)34)30-24(37)20(32-22(35)16(27)13-33)11-14-12-29-17-6-2-1-5-15(14)17/h1-2,5-6,12,16,18-20,29,33H,3-4,7-11,13,26-27H2,(H2,28,34)(H,30,37)(H,31,36)(H,32,35)(H,38,39)
• InChIKey: JFHQWPJDWIVNPB-UHFFFAOYSA-N
• XLogP: -2.04
• TPSA: 255.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (CID 18744030) is 6-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CCC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CO)C(=O)O.

What is the InChIKey of 6-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The InChIKey is JFHQWPJDWIVNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O7/c26-10-4-3-7-19(25(38)39)31-23(36)18(8-9-21(28)34)30-24(37)20(32-22(35)16(27)13-33)11-14-12-29-17-6-2-1-5-15(14)17/h1-2,5-6,12,16,18-20,29,33H,3-4,7-11,13,26-27H2,(H2,28,34)(H,30,37)(H,31,36)(H,32,35)(H,38,39).

What are the key properties of 6-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

6-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 547.61 g/mol, XLogP of -2.04, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18744030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).