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

C25H34N6O9 — CID 18248052

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

6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid (PubChem CID 18248052) has the molecular formula C25H34N6O9 and a molecular weight of 562.58 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
• PubChem CID: 18248052
• Molecular Formula: C25H34N6O9
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.24
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)O
• InChI: InChI=1S/C25H34N6O9/c26-8-4-3-7-17(25(39)40)29-23(37)18(9-13-12-28-16-6-2-1-5-14(13)16)31-24(38)19(11-21(34)35)30-22(36)15(27)10-20(32)33/h1-2,5-6,12,15,17-19,28H,3-4,7-11,26-27H2,(H,29,37)(H,30,36)(H,31,38)(H,32,33)(H,34,35)(H,39,40)
• InChIKey: XEPZTWQQTFWECQ-UHFFFAOYSA-N
• XLogP: -1.34
• TPSA: 267.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	-1.34
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-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid (CID 18248052) is 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is XEPZTWQQTFWECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O9/c26-8-4-3-7-17(25(39)40)29-23(37)18(9-13-12-28-16-6-2-1-5-14(13)16)31-24(38)19(11-21(34)35)30-22(36)15(27)10-20(32)33/h1-2,5-6,12,15,17-19,28H,3-4,7-11,26-27H2,(H,29,37)(H,30,36)(H,31,38)(H,32,33)(H,34,35)(H,39,40).

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

6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid has a molecular weight of 562.58 g/mol, XLogP of -1.34, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 18248052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).