2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C26H39N7O7 — CID 18483391

About 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18483391) has the molecular formula C26H39N7O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18483391
• Molecular Formula: C26H39N7O7
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.29
• IUPAC Name: 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(O)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C26H39N7O7/c1-14(34)22(33-23(36)17(28)9-10-21(29)35)25(38)31-19(8-4-5-11-27)24(37)32-20(26(39)40)12-15-13-30-18-7-3-2-6-16(15)18/h2-3,6-7,13-14,17,19-20,22,30,34H,4-5,8-12,27-28H2,1H3,(H2,29,35)(H,31,38)(H,32,37)(H,33,36)(H,39,40)
• InChIKey: DSOLLZJNAJPHMO-UHFFFAOYSA-N
• XLogP: -1.65
• TPSA: 255.75 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	561.64
LogP ≤ 5	-1.65
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 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18483391) is 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(O)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is DSOLLZJNAJPHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O7/c1-14(34)22(33-23(36)17(28)9-10-21(29)35)25(38)31-19(8-4-5-11-27)24(37)32-20(26(39)40)12-15-13-30-18-7-3-2-6-16(15)18/h2-3,6-7,13-14,17,19-20,22,30,34H,4-5,8-12,27-28H2,1H3,(H2,29,35)(H,31,38)(H,32,37)(H,33,36)(H,39,40).

What are the key properties of 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 561.64 g/mol, XLogP of -1.65, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18483391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).