2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid

C16H29N5O6S3 — CID 18481639

About 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18481639) has the molecular formula C16H29N5O6S3 and a molecular weight of 483.64 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18481639
• Molecular Formula: C16H29N5O6S3
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.13
• IUPAC Name: 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CSCCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CS)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C16H29N5O6S3/c1-30-5-4-9(19-13(23)8(17)2-3-12(18)22)14(24)20-10(6-28)15(25)21-11(7-29)16(26)27/h8-11,28-29H,2-7,17H2,1H3,(H2,18,22)(H,19,23)(H,20,24)(H,21,25)(H,26,27)
• InChIKey: SHEGEBMTIAIGAY-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 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid (CID 18481639) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid.

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

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

What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid?

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

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

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic 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 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18481639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).