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

C19H28N6O6 — CID 18219392

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

3-amino-4-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18219392) has the molecular formula C19H28N6O6 and a molecular weight of 436.47 g/mol. Its IUPAC name is 3-amino-4-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18219392
• Molecular Formula: C19H28N6O6
• Molecular Weight: 436.47 g/mol
• Exact Mass: 436.21
• IUPAC Name: 3-amino-4-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H28N6O6/c20-12(10-15(26)27)16(28)24-13(7-4-8-23-19(21)22)17(29)25-14(18(30)31)9-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10,20H2,(H,24,28)(H,25,29)(H,26,27)(H,30,31)(H4,21,22,23)
• InChIKey: MRQQMVZUHXUPEV-UHFFFAOYSA-N
• XLogP: -1.86
• TPSA: 223.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.47
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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-amino-4-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 18219392) is 3-amino-4-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-amino-4-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is NC(N)=NCCCC(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.

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

The InChIKey is MRQQMVZUHXUPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O6/c20-12(10-15(26)27)16(28)24-13(7-4-8-23-19(21)22)17(29)25-14(18(30)31)9-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10,20H2,(H,24,28)(H,25,29)(H,26,27)(H,30,31)(H4,21,22,23).

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

3-amino-4-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 436.47 g/mol, XLogP of -1.86, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18219392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).