2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid

C18H32N6O7S — CID 18479544

About 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18479544) has the molecular formula C18H32N6O7S and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18479544
• Molecular Formula: C18H32N6O7S
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.21
• IUPAC Name: 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C18H32N6O7S/c1-8(2)14(17(29)23-11(7-32)18(30)31)24-16(28)10(4-6-13(21)26)22-15(27)9(19)3-5-12(20)25/h8-11,14,32H,3-7,19H2,1-2H3,(H2,20,25)(H2,21,26)(H,22,27)(H,23,29)(H,24,28)(H,30,31)
• InChIKey: TTYJPOFTAPXKQL-UHFFFAOYSA-N
• XLogP: -3.03
• TPSA: 236.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	-3.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid (CID 18479544) is 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid is CC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is TTYJPOFTAPXKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O7S/c1-8(2)14(17(29)23-11(7-32)18(30)31)24-16(28)10(4-6-13(21)26)22-15(27)9(19)3-5-12(20)25/h8-11,14,32H,3-7,19H2,1-2H3,(H2,20,25)(H2,21,26)(H,22,27)(H,23,29)(H,24,28)(H,30,31).

What are the key properties of 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 476.56 g/mol, XLogP of -3.03, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18479544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).