3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C22H33N7O8 — CID 18233812

About 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18233812) has the molecular formula C22H33N7O8 and a molecular weight of 523.55 g/mol. Its IUPAC name is 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18233812
• Molecular Formula: C22H33N7O8
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.24
• IUPAC Name: 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C22H33N7O8/c1-11(23)18(33)28-15(10-17(31)32)20(35)27-14(3-2-8-26-22(24)25)19(34)29-16(21(36)37)9-12-4-6-13(30)7-5-12/h4-7,11,14-16,30H,2-3,8-10,23H2,1H3,(H,27,35)(H,28,33)(H,29,34)(H,31,32)(H,36,37)(H4,24,25,26)
• InChIKey: NGRSVZZSGQSQIZ-UHFFFAOYSA-N
• XLogP: -2.65
• TPSA: 272.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	-2.65
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 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 18233812) is 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is NGRSVZZSGQSQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O8/c1-11(23)18(33)28-15(10-17(31)32)20(35)27-14(3-2-8-26-22(24)25)19(34)29-16(21(36)37)9-12-4-6-13(30)7-5-12/h4-7,11,14-16,30H,2-3,8-10,23H2,1H3,(H,27,35)(H,28,33)(H,29,34)(H,31,32)(H,36,37)(H4,24,25,26).

What are the key properties of 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 523.55 g/mol, XLogP of -2.65, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18233812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).