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

C22H33N7O7S — CID 18254958

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

3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid (PubChem CID 18254958) has the molecular formula C22H33N7O7S and a molecular weight of 539.62 g/mol. Its IUPAC name is 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
• PubChem CID: 18254958
• Molecular Formula: C22H33N7O7S
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.22
• IUPAC Name: 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(N)CS)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H33N7O7S/c23-13(11-37)18(32)27-14(7-4-8-26-22(24)25)19(33)28-15(10-17(30)31)20(34)29-16(21(35)36)9-12-5-2-1-3-6-12/h1-3,5-6,13-16,37H,4,7-11,23H2,(H,27,32)(H,28,33)(H,29,34)(H,30,31)(H,35,36)(H4,24,25,26)
• InChIKey: SSHKJSHXQWWNIL-UHFFFAOYSA-N
• XLogP: -2.45
• TPSA: 252.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	-2.45
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid (CID 18254958) is 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is SSHKJSHXQWWNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O7S/c23-13(11-37)18(32)27-14(7-4-8-26-22(24)25)19(33)28-15(10-17(30)31)20(34)29-16(21(35)36)9-12-5-2-1-3-6-12/h1-3,5-6,13-16,37H,4,7-11,23H2,(H,27,32)(H,28,33)(H,29,34)(H,30,31)(H,35,36)(H4,24,25,26).

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

3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid has a molecular weight of 539.62 g/mol, XLogP of -2.45, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18254958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).