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

C24H36N8O9 — CID 18241674

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

2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid (PubChem CID 18241674) has the molecular formula C24H36N8O9 and a molecular weight of 580.60 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
• PubChem CID: 18241674
• Molecular Formula: C24H36N8O9
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.26
• IUPAC Name: 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
• SMILES: NC(=O)CC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C24H36N8O9/c25-14(2-1-9-29-24(27)28)20(37)31-17(11-18(26)34)22(39)32-16(10-12-3-5-13(33)6-4-12)21(38)30-15(23(40)41)7-8-19(35)36/h3-6,14-17,33H,1-2,7-11,25H2,(H2,26,34)(H,30,38)(H,31,37)(H,32,39)(H,35,36)(H,40,41)(H4,27,28,29)
• InChIKey: CWCQBVSCEBPWPC-UHFFFAOYSA-N
• XLogP: -3.41
• TPSA: 315.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	-3.41
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-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid (CID 18241674) is 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is CWCQBVSCEBPWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N8O9/c25-14(2-1-9-29-24(27)28)20(37)31-17(11-18(26)34)22(39)32-16(10-12-3-5-13(33)6-4-12)21(38)30-15(23(40)41)7-8-19(35)36/h3-6,14-17,33H,1-2,7-11,25H2,(H2,26,34)(H,30,38)(H,31,37)(H,32,39)(H,35,36)(H,40,41)(H4,27,28,29).

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

2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid has a molecular weight of 580.60 g/mol, XLogP of -3.41, 18 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18241674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).