2-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid

C16H21N5O12S2 — CID 57094660

About 2-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 57094660) has the molecular formula C16H21N5O12S2 and a molecular weight of 539.50 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
• PubChem CID: 57094660
• Molecular Formula: C16H21N5O12S2
• Molecular Weight: 539.50 g/mol
• Exact Mass: 539.06
• IUPAC Name: 2-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
• SMILES: CC(=O)SCC(=O)N(CC(=O)NCC(=O)NCC(=O)NCC(=O)O)n1c(O)cc(S(=O)(=O)O)c1O
• InChI: InChI=1S/C16H21N5O12S2/c1-8(22)34-7-14(27)20(21-13(26)2-9(16(21)30)35(31,32)33)6-12(25)18-4-10(23)17-3-11(24)19-5-15(28)29/h2,26,30H,3-7H2,1H3,(H,17,23)(H,18,25)(H,19,24)(H,28,29)(H,31,32,33)
• InChIKey: JXCIILHMBJFMDY-UHFFFAOYSA-N
• XLogP: -3.68
• TPSA: 261.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	-3.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid (CID 57094660) is 2-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid is CC(=O)SCC(=O)N(CC(=O)NCC(=O)NCC(=O)NCC(=O)O)n1c(O)cc(S(=O)(=O)O)c1O.

What is the InChIKey of 2-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid?

The InChIKey is JXCIILHMBJFMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O12S2/c1-8(22)34-7-14(27)20(21-13(26)2-9(16(21)30)35(31,32)33)6-12(25)18-4-10(23)17-3-11(24)19-5-15(28)29/h2,26,30H,3-7H2,1H3,(H,17,23)(H,18,25)(H,19,24)(H,28,29)(H,31,32,33).

What are the key properties of 2-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid?

2-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 539.50 g/mol, XLogP of -3.68, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)-(2,5-dihydroxy-3-sulfopyrrol-1-yl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 57094660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).