3-[[2-amino-3-[6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid

C22H35N5O9S2 — CID 123759157

About 3-[[2-amino-3-[6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid

3-[[2-amino-3-[6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid (PubChem CID 123759157) has the molecular formula C22H35N5O9S2 and a molecular weight of 577.68 g/mol. Its IUPAC name is 3-[[2-amino-3-[6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-amino-3-[6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
• PubChem CID: 123759157
• Molecular Formula: C22H35N5O9S2
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.19
• IUPAC Name: 3-[[2-amino-3-[6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
• SMILES: CCSc1cc(O)n(CCCCCC(=O)NCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O)c1O
• InChI: InChI=1S/C22H35N5O9S2/c1-2-38-15-9-17(29)27(21(15)34)7-5-3-4-6-16(28)24-10-12(23)19(32)25-13(8-18(30)31)20(33)26-14(11-37)22(35)36/h9,12-14,29,34,37H,2-8,10-11,23H2,1H3,(H,24,28)(H,25,32)(H,26,33)(H,30,31)(H,35,36)
• InChIKey: JSACTGIURPHCIQ-UHFFFAOYSA-N
• XLogP: -0.53
• TPSA: 233.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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 3-[[2-amino-3-[6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-amino-3-[6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid (CID 123759157) is 3-[[2-amino-3-[6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-amino-3-[6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-amino-3-[6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid is CCSc1cc(O)n(CCCCCC(=O)NCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O)c1O.

What is the InChIKey of 3-[[2-amino-3-[6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?

The InChIKey is JSACTGIURPHCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O9S2/c1-2-38-15-9-17(29)27(21(15)34)7-5-3-4-6-16(28)24-10-12(23)19(32)25-13(8-18(30)31)20(33)26-14(11-37)22(35)36/h9,12-14,29,34,37H,2-8,10-11,23H2,1H3,(H,24,28)(H,25,32)(H,26,33)(H,30,31)(H,35,36).

What are the key properties of 3-[[2-amino-3-[6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?

3-[[2-amino-3-[6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid has a molecular weight of 577.68 g/mol, XLogP of -0.53, 18 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-3-[6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 123759157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).