2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C23H38N8O6 — CID 18492054

About 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18492054) has the molecular formula C23H38N8O6 and a molecular weight of 522.61 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18492054
• Molecular Formula: C23H38N8O6
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.29
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CN)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C23H38N8O6/c24-10-2-1-4-16(20(34)31-17(22(36)37)5-3-11-28-23(26)27)30-21(35)18(29-19(33)13-25)12-14-6-8-15(32)9-7-14/h6-9,16-18,32H,1-5,10-13,24-25H2,(H,29,33)(H,30,35)(H,31,34)(H,36,37)(H4,26,27,28)
• InChIKey: VESQWDDTHBCEKF-UHFFFAOYSA-N
• XLogP: -2.38
• TPSA: 261.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	-2.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18492054) is 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CN)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is VESQWDDTHBCEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N8O6/c24-10-2-1-4-16(20(34)31-17(22(36)37)5-3-11-28-23(26)27)30-21(35)18(29-19(33)13-25)12-14-6-8-15(32)9-7-14/h6-9,16-18,32H,1-5,10-13,24-25H2,(H,29,33)(H,30,35)(H,31,34)(H,36,37)(H4,26,27,28).

What are the key properties of 2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 522.61 g/mol, XLogP of -2.38, 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-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18492054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).