2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]pentanedioic acid

C23H35N7O8 — CID 22651290

About 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]pentanedioic acid

2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]pentanedioic acid (PubChem CID 22651290) has the molecular formula C23H35N7O8 and a molecular weight of 537.57 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]pentanedioic acid
• PubChem CID: 22651290
• Molecular Formula: C23H35N7O8
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.25
• IUPAC Name: 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]pentanedioic acid
• SMILES: CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C23H35N7O8/c1-12(19(34)29-16(22(37)38)8-9-18(32)33)28-21(36)17(11-13-4-6-14(31)7-5-13)30-20(35)15(24)3-2-10-27-23(25)26/h4-7,12,15-17,31H,2-3,8-11,24H2,1H3,(H,28,36)(H,29,34)(H,30,35)(H,32,33)(H,37,38)(H4,25,26,27)
• InChIKey: JSIBCKIRHGMQQH-UHFFFAOYSA-N
• XLogP: -2.26
• TPSA: 272.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	-2.26
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-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]pentanedioic acid?

The IUPAC name of 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]pentanedioic acid (CID 22651290) is 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]pentanedioic acid.

What is the SMILES notation for 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]pentanedioic acid?

The canonical SMILES for 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]pentanedioic acid is CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]pentanedioic acid?

The InChIKey is JSIBCKIRHGMQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O8/c1-12(19(34)29-16(22(37)38)8-9-18(32)33)28-21(36)17(11-13-4-6-14(31)7-5-13)30-20(35)15(24)3-2-10-27-23(25)26/h4-7,12,15-17,31H,2-3,8-11,24H2,1H3,(H,28,36)(H,29,34)(H,30,35)(H,32,33)(H,37,38)(H4,25,26,27).

What are the key properties of 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]pentanedioic acid?

2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]pentanedioic acid has a molecular weight of 537.57 g/mol, XLogP of -2.26, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 22651290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).