1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

C19H33N7O7S — CID 18254998

About 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18254998) has the molecular formula C19H33N7O7S and a molecular weight of 503.58 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18254998
• Molecular Formula: C19H33N7O7S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.22
• IUPAC Name: 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(N)CS)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C19H33N7O7S/c20-10(9-34)15(29)24-11(3-1-7-23-19(21)22)16(30)25-12(5-6-14(27)28)17(31)26-8-2-4-13(26)18(32)33/h10-13,34H,1-9,20H2,(H,24,29)(H,25,30)(H,27,28)(H,32,33)(H4,21,22,23)
• InChIKey: WNBWTHSAUYPXDW-UHFFFAOYSA-N
• XLogP: -2.79
• TPSA: 243.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	-2.79
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid (CID 18254998) is 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid is NC(N)=NCCCC(NC(=O)C(N)CS)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O.

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

The InChIKey is WNBWTHSAUYPXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O7S/c20-10(9-34)15(29)24-11(3-1-7-23-19(21)22)16(30)25-12(5-6-14(27)28)17(31)26-8-2-4-13(26)18(32)33/h10-13,34H,1-9,20H2,(H,24,29)(H,25,30)(H,27,28)(H,32,33)(H4,21,22,23).

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

1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 503.58 g/mol, XLogP of -2.79, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18254998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).