2-[[1-[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

C25H36N6O6 — CID 18741800

About 2-[[1-[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[1-[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18741800) has the molecular formula C25H36N6O6 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[[1-[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18741800
• Molecular Formula: C25H36N6O6
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.27
• IUPAC Name: 2-[[1-[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: NCCCCC(NC(=O)C(N)CO)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C25H36N6O6/c26-10-4-3-8-19(29-22(33)17(27)14-32)24(35)31-11-5-9-21(31)23(34)30-20(25(36)37)12-15-13-28-18-7-2-1-6-16(15)18/h1-2,6-7,13,17,19-21,28,32H,3-5,8-12,14,26-27H2,(H,29,33)(H,30,34)(H,36,37)
• InChIKey: DGHXFBHYTCVXKF-UHFFFAOYSA-N
• XLogP: -0.80
• TPSA: 203.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	7
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-[[1-[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[1-[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18741800) is 2-[[1-[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[1-[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[1-[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is NCCCCC(NC(=O)C(N)CO)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[1-[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is DGHXFBHYTCVXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O6/c26-10-4-3-8-19(29-22(33)17(27)14-32)24(35)31-11-5-9-21(31)23(34)30-20(25(36)37)12-15-13-28-18-7-2-1-6-16(15)18/h1-2,6-7,13,17,19-21,28,32H,3-5,8-12,14,26-27H2,(H,29,33)(H,30,34)(H,36,37).

What are the key properties of 2-[[1-[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[1-[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 516.60 g/mol, XLogP of -0.80, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18741800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).