6-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid

C18H32N6O8S — CID 18256952

About 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (PubChem CID 18256952) has the molecular formula C18H32N6O8S and a molecular weight of 492.56 g/mol. Its IUPAC name is 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
• PubChem CID: 18256952
• Molecular Formula: C18H32N6O8S
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.20
• IUPAC Name: 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(N)=O)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C18H32N6O8S/c19-6-2-1-3-11(18(31)32)23-17(30)12(7-14(26)27)24-16(29)10(4-5-13(21)25)22-15(28)9(20)8-33/h9-12,33H,1-8,19-20H2,(H2,21,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32)
• InChIKey: AXZZHOQKDFUKMR-UHFFFAOYSA-N
• XLogP: -3.35
• TPSA: 257.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	-3.35
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (CID 18256952) is 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(N)=O)NC(=O)C(N)CS)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

The InChIKey is AXZZHOQKDFUKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O8S/c19-6-2-1-3-11(18(31)32)23-17(30)12(7-14(26)27)24-16(29)10(4-5-13(21)25)22-15(28)9(20)8-33/h9-12,33H,1-8,19-20H2,(H2,21,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32).

What are the key properties of 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid has a molecular weight of 492.56 g/mol, XLogP of -3.35, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18256952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).