2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C18H33N7O6S — CID 18261151

About 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18261151) has the molecular formula C18H33N7O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18261151
• Molecular Formula: C18H33N7O6S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.22
• IUPAC Name: 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(O)C(NC(=O)C(N)CS)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C18H33N7O6S/c1-9(26)13(24-14(27)10(19)8-32)16(29)25-7-3-5-12(25)15(28)23-11(17(30)31)4-2-6-22-18(20)21/h9-13,26,32H,2-8,19H2,1H3,(H,23,28)(H,24,27)(H,30,31)(H4,20,21,22)
• InChIKey: VZRDXSBTJYACFC-UHFFFAOYSA-N
• XLogP: -3.28
• TPSA: 226.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	-3.28
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 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18261151) is 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(O)C(NC(=O)C(N)CS)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is VZRDXSBTJYACFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O6S/c1-9(26)13(24-14(27)10(19)8-32)16(29)25-7-3-5-12(25)15(28)23-11(17(30)31)4-2-6-22-18(20)21/h9-13,26,32H,2-8,19H2,1H3,(H,23,28)(H,24,27)(H,30,31)(H4,20,21,22).

What are the key properties of 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 475.57 g/mol, XLogP of -3.28, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18261151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).