5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid

C16H29N5O6S3 — CID 18256327

About 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 18256327) has the molecular formula C16H29N5O6S3 and a molecular weight of 483.64 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18256327
• Molecular Formula: C16H29N5O6S3
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.13
• IUPAC Name: 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)C(CS)NC(=O)C(N)CS)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C16H29N5O6S3/c1-30-5-4-9(14(24)20-10(16(26)27)2-3-12(18)22)19-15(25)11(7-29)21-13(23)8(17)6-28/h8-11,28-29H,2-7,17H2,1H3,(H2,18,22)(H,19,25)(H,20,24)(H,21,23)(H,26,27)
• InChIKey: YRWNRHNPPFDSRV-UHFFFAOYSA-N
• XLogP: -2.27
• TPSA: 193.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid (CID 18256327) is 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(CS)NC(=O)C(N)CS)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is YRWNRHNPPFDSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O6S3/c1-30-5-4-9(14(24)20-10(16(26)27)2-3-12(18)22)19-15(25)11(7-29)21-13(23)8(17)6-28/h8-11,28-29H,2-7,17H2,1H3,(H2,18,22)(H,19,25)(H,20,24)(H,21,23)(H,26,27).

What are the key properties of 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 483.64 g/mol, XLogP of -2.27, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18256327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).