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

C22H38N8O7 — CID 18249928

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

6-amino-2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 18249928) has the molecular formula C22H38N8O7 and a molecular weight of 526.60 g/mol. Its IUPAC name is 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
• PubChem CID: 18249928
• Molecular Formula: C22H38N8O7
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.29
• IUPAC Name: 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CCCCN)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CC(=O)O)C(=O)O
• InChI: InChI=1S/C22H38N8O7/c23-7-3-1-5-15(20(34)29-16(22(36)37)6-2-4-8-24)28-21(35)17(9-13-11-26-12-27-13)30-19(33)14(25)10-18(31)32/h11-12,14-17H,1-10,23-25H2,(H,26,27)(H,28,35)(H,29,34)(H,30,33)(H,31,32)(H,36,37)
• InChIKey: NDKPAKOYVRQNDM-UHFFFAOYSA-N
• XLogP: -2.45
• TPSA: 268.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	-2.45
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 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid (CID 18249928) is 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is NDKPAKOYVRQNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N8O7/c23-7-3-1-5-15(20(34)29-16(22(36)37)6-2-4-8-24)28-21(35)17(9-13-11-26-12-27-13)30-19(33)14(25)10-18(31)32/h11-12,14-17H,1-10,23-25H2,(H,26,27)(H,28,35)(H,29,34)(H,30,33)(H,31,32)(H,36,37).

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

6-amino-2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 526.60 g/mol, XLogP of -2.45, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 18249928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).