1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C18H31N5O7S — CID 18248334

About 1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18248334) has the molecular formula C18H31N5O7S and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18248334
• Molecular Formula: C18H31N5O7S
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.19
• IUPAC Name: 1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NCCCCC(NC(=O)C(CS)NC(=O)C(N)CC(=O)O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C18H31N5O7S/c19-6-2-1-4-11(17(28)23-7-3-5-13(23)18(29)30)21-16(27)12(9-31)22-15(26)10(20)8-14(24)25/h10-13,31H,1-9,19-20H2,(H,21,27)(H,22,26)(H,24,25)(H,29,30)
• InChIKey: GQLQDWFVOAWLEY-UHFFFAOYSA-N
• XLogP: -2.11
• TPSA: 205.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 18248334) is 1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is NCCCCC(NC(=O)C(CS)NC(=O)C(N)CC(=O)O)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is GQLQDWFVOAWLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O7S/c19-6-2-1-4-11(17(28)23-7-3-5-13(23)18(29)30)21-16(27)12(9-31)22-15(26)10(20)8-14(24)25/h10-13,31H,1-9,19-20H2,(H,21,27)(H,22,26)(H,24,25)(H,29,30).

What are the key properties of 1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 461.54 g/mol, XLogP of -2.11, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18248334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).