2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

C24H40N8O6 — CID 22650323

About 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 22650323) has the molecular formula C24H40N8O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 22650323
• Molecular Formula: C24H40N8O6
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.31
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
• SMILES: NCCCCC(NC(=O)C(CO)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C24H40N8O6/c25-11-5-4-10-17(21(35)31-18(23(37)38)13-15-7-2-1-3-8-15)30-22(36)19(14-33)32-20(34)16(26)9-6-12-29-24(27)28/h1-3,7-8,16-19,33H,4-6,9-14,25-26H2,(H,30,36)(H,31,35)(H,32,34)(H,37,38)(H4,27,28,29)
• InChIKey: RKNJQFPNFZCYGT-UHFFFAOYSA-N
• XLogP: -2.73
• TPSA: 261.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	-2.73
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-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (CID 22650323) is 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is NCCCCC(NC(=O)C(CO)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is RKNJQFPNFZCYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N8O6/c25-11-5-4-10-17(21(35)31-18(23(37)38)13-15-7-2-1-3-8-15)30-22(36)19(14-33)32-20(34)16(26)9-6-12-29-24(27)28/h1-3,7-8,16-19,33H,4-6,9-14,25-26H2,(H,30,36)(H,31,35)(H,32,34)(H,37,38)(H4,27,28,29).

What are the key properties of 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 536.63 g/mol, XLogP of -2.73, 18 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-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22650323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).