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

C22H34N8O8 — CID 19950841

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

2-[[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 19950841) has the molecular formula C22H34N8O8 and a molecular weight of 538.56 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 19950841
• Molecular Formula: C22H34N8O8
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.25
• IUPAC Name: 2-[[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
• SMILES: NC(=O)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C22H34N8O8/c23-13(8-11-3-5-12(32)6-4-11)18(34)29-15(9-17(24)33)20(36)28-14(2-1-7-27-22(25)26)19(35)30-16(10-31)21(37)38/h3-6,13-16,31-32H,1-2,7-10,23H2,(H2,24,33)(H,28,36)(H,29,34)(H,30,35)(H,37,38)(H4,25,26,27)
• InChIKey: XRWYGBHDNMBIMT-UHFFFAOYSA-N
• XLogP: -4.28
• TPSA: 298.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	-4.28
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-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid (CID 19950841) is 2-[[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid.

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

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

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

The InChIKey is XRWYGBHDNMBIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N8O8/c23-13(8-11-3-5-12(32)6-4-11)18(34)29-15(9-17(24)33)20(36)28-14(2-1-7-27-22(25)26)19(35)30-16(10-31)21(37)38/h3-6,13-16,31-32H,1-2,7-10,23H2,(H2,24,33)(H,28,36)(H,29,34)(H,30,35)(H,37,38)(H4,25,26,27).

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

2-[[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 538.56 g/mol, XLogP of -4.28, 16 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-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19950841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).