2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C24H40N8O7 — CID 18303023

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18303023) has the molecular formula C24H40N8O7 and a molecular weight of 552.63 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18303023
• Molecular Formula: C24H40N8O7
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.30
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C24H40N8O7/c25-10-2-1-4-16(26)20(35)30-17(5-3-11-29-24(27)28)21(36)32-19(13-33)22(37)31-18(23(38)39)12-14-6-8-15(34)9-7-14/h6-9,16-19,33-34H,1-5,10-13,25-26H2,(H,30,35)(H,31,37)(H,32,36)(H,38,39)(H4,27,28,29)
• InChIKey: QVJXJSKLIAQRLH-UHFFFAOYSA-N
• XLogP: -3.02
• TPSA: 281.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	-3.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18303023) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is NCCCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is QVJXJSKLIAQRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N8O7/c25-10-2-1-4-16(26)20(35)30-17(5-3-11-29-24(27)28)21(36)32-19(13-33)22(37)31-18(23(38)39)12-14-6-8-15(34)9-7-14/h6-9,16-19,33-34H,1-5,10-13,25-26H2,(H,30,35)(H,31,37)(H,32,36)(H,38,39)(H4,27,28,29).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 552.63 g/mol, XLogP of -3.02, 18 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18303023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).