1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid

C24H36N8O7 — CID 19950840

About 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19950840) has the molecular formula C24H36N8O7 and a molecular weight of 548.60 g/mol. Its IUPAC name is 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 19950840
• Molecular Formula: C24H36N8O7
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.27
• IUPAC Name: 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(=O)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C24H36N8O7/c25-15(11-13-5-7-14(33)8-6-13)20(35)31-17(12-19(26)34)21(36)30-16(3-1-9-29-24(27)28)22(37)32-10-2-4-18(32)23(38)39/h5-8,15-18,33H,1-4,9-12,25H2,(H2,26,34)(H,30,36)(H,31,35)(H,38,39)(H4,27,28,29)
• InChIKey: QKIFLSOVORTDCG-UHFFFAOYSA-N
• XLogP: -2.76
• TPSA: 269.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	-2.76
H-Bond Donors ≤ 5	8
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 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid (CID 19950840) is 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid is NC(=O)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is QKIFLSOVORTDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N8O7/c25-15(11-13-5-7-14(33)8-6-13)20(35)31-17(12-19(26)34)21(36)30-16(3-1-9-29-24(27)28)22(37)32-10-2-4-18(32)23(38)39/h5-8,15-18,33H,1-4,9-12,25H2,(H2,26,34)(H,30,36)(H,31,35)(H,38,39)(H4,27,28,29).

What are the key properties of 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 548.60 g/mol, XLogP of -2.76, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19950840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).