1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C18H33N7O5S — CID 18310794

About 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 18310794) has the molecular formula C18H33N7O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18310794
• Molecular Formula: C18H33N7O5S
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.23
• IUPAC Name: 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: CSCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C18H33N7O5S/c1-31-9-6-11(19)15(27)24-12(4-2-7-22-18(20)21)16(28)23-10-14(26)25-8-3-5-13(25)17(29)30/h11-13H,2-10,19H2,1H3,(H,23,28)(H,24,27)(H,29,30)(H4,20,21,22)
• InChIKey: NAEZDLXJCIIZQJ-UHFFFAOYSA-N
• XLogP: -2.20
• TPSA: 206.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 18310794) is 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is CSCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is NAEZDLXJCIIZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O5S/c1-31-9-6-11(19)15(27)24-12(4-2-7-22-18(20)21)16(28)23-10-14(26)25-8-3-5-13(25)17(29)30/h11-13H,2-10,19H2,1H3,(H,23,28)(H,24,27)(H,29,30)(H4,20,21,22).

What are the key properties of 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 459.57 g/mol, XLogP of -2.20, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18310794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).