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

C20H34N8O7 — CID 18482982

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

2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18482982) has the molecular formula C20H34N8O7 and a molecular weight of 498.54 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18482982
• Molecular Formula: C20H34N8O7
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.26
• IUPAC Name: 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: NCCCCC(NC(=O)C(CO)NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C20H34N8O7/c21-6-2-1-3-13(18(32)27-14(20(34)35)7-11-8-24-10-25-11)26-19(33)15(9-29)28-17(31)12(22)4-5-16(23)30/h8,10,12-15,29H,1-7,9,21-22H2,(H2,23,30)(H,24,25)(H,26,33)(H,27,32)(H,28,31)(H,34,35)
• InChIKey: YMWTZPMZEQWVQH-UHFFFAOYSA-N
• XLogP: -3.79
• TPSA: 268.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	-3.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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-hydroxypropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18482982) is 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

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

The canonical SMILES for 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is NCCCCC(NC(=O)C(CO)NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

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

The InChIKey is YMWTZPMZEQWVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N8O7/c21-6-2-1-3-13(18(32)27-14(20(34)35)7-11-8-24-10-25-11)26-19(33)15(9-29)28-17(31)12(22)4-5-16(23)30/h8,10,12-15,29H,1-7,9,21-22H2,(H2,23,30)(H,24,25)(H,26,33)(H,27,32)(H,28,31)(H,34,35).

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

2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 498.54 g/mol, XLogP of -3.79, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18482982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).