2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid

C19H31N7O7 — CID 18237103

About 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid

2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid (PubChem CID 18237103) has the molecular formula C19H31N7O7 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
• PubChem CID: 18237103
• Molecular Formula: C19H31N7O7
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.23
• IUPAC Name: 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
• SMILES: CC(N)C(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H31N7O7/c1-10(21)16(29)24-12(4-2-3-5-20)17(30)25-13(6-11-8-22-9-23-11)18(31)26-14(19(32)33)7-15(27)28/h8-10,12-14H,2-7,20-21H2,1H3,(H,22,23)(H,24,29)(H,25,30)(H,26,31)(H,27,28)(H,32,33)
• InChIKey: SCWWRIXQMXXKDR-UHFFFAOYSA-N
• XLogP: -2.56
• TPSA: 242.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	8
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-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid (CID 18237103) is 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid is CC(N)C(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid?

The InChIKey is SCWWRIXQMXXKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O7/c1-10(21)16(29)24-12(4-2-3-5-20)17(30)25-13(6-11-8-22-9-23-11)18(31)26-14(19(32)33)7-15(27)28/h8-10,12-14H,2-7,20-21H2,1H3,(H,22,23)(H,24,29)(H,25,30)(H,26,31)(H,27,28)(H,32,33).

What are the key properties of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid?

2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid has a molecular weight of 469.50 g/mol, XLogP of -2.56, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 18237103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).