2-[2,6-bis(4-aminosulfanylbutanoylamino)hexanoylamino]-3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid

C24H41N7O11S3 — CID 123266951

IUPAC2-[2,6-bis(4-aminosulfanylbutanoylamino)hexanoylamino]-3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid
SMILESNSCCCC(=O)NCCCCC(NC(=O)CCCSN)C(=O)NC(CS(=O)(=O)O)C(=O)NCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C24H41N7O11S3/c25-43-13-3-6-18(32)27-11-2-1-5-16(29-19(33)7-4-14-44-26)24(38)30-17(15-45(39,40)41)23(37)28-12-10-22(36)42-31-20(34)8-9-21(31)35/h8-9,16-17,34-35H,1-7,10-15,25-26H2,(H,27,32)(H,28,37)(H,29,33)(H,30,38)(H,39,40,41)
InChIKeyBEOWPPXYDRXVDT-UHFFFAOYSA-N
MW699.83 g/mol
LogP-1.72
Rot. Bonds23

About 2-[2,6-bis(4-aminosulfanylbutanoylamino)hexanoylamino]-3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid

2-[2,6-bis(4-aminosulfanylbutanoylamino)hexanoylamino]-3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid (PubChem CID 123266951) has the molecular formula C24H41N7O11S3 and a molecular weight of 699.83 g/mol. Its IUPAC name is 2-[2,6-bis(4-aminosulfanylbutanoylamino)hexanoylamino]-3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2,6-bis(4-aminosulfanylbutanoylamino)hexanoylamino]-3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid
PubChem CID123266951
Molecular FormulaC24H41N7O11S3
Molecular Weight699.83 g/mol
Exact Mass699.20
IUPAC Name2-[2,6-bis(4-aminosulfanylbutanoylamino)hexanoylamino]-3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid
SMILESNSCCCC(=O)NCCCCC(NC(=O)CCCSN)C(=O)NC(CS(=O)(=O)O)C(=O)NCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C24H41N7O11S3/c25-43-13-3-6-18(32)27-11-2-1-5-16(29-19(33)7-4-14-44-26)24(38)30-17(15-45(39,40)41)23(37)28-12-10-22(36)42-31-20(34)8-9-21(31)35/h8-9,16-17,34-35H,1-7,10-15,25-26H2,(H,27,32)(H,28,37)(H,29,33)(H,30,38)(H,39,40,41)
InChIKeyBEOWPPXYDRXVDT-UHFFFAOYSA-N
XLogP-1.72
TPSA294.50 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.83
LogP ≤ 5-1.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2,6-bis(4-aminosulfanylbutanoylamino)hexanoylamino]-3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid with MolForge

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Related Compounds

1-[2,3-Bis[(2-acetylsulfanylacetyl)amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 57297864
(2,5-dihydroxypyrrol-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 123302610
(2,5-Dihydroxypyrrol-1-yl) 3-[[2-[[4-methyl-2-[[2-(2-methylpropoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate
CID 123414275
(2,5-Dihydroxypyrrol-1-yl) 2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
CID 123523574
1-[3-[[2-(2,6-Dimethylpiperidin-1-yl)acetyl]amino]propanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 123569595
2-[[2-[[5-(2,5-Dihydroxypyrrol-1-yl)oxy-5-oxopentanoyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium
CID 123666131

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(4-aminosulfanylbutanoylamino)hexanoylamino]-3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid?
The IUPAC name of 2-[2,6-bis(4-aminosulfanylbutanoylamino)hexanoylamino]-3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid (CID 123266951) is 2-[2,6-bis(4-aminosulfanylbutanoylamino)hexanoylamino]-3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 2-[2,6-bis(4-aminosulfanylbutanoylamino)hexanoylamino]-3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 2-[2,6-bis(4-aminosulfanylbutanoylamino)hexanoylamino]-3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid is NSCCCC(=O)NCCCCC(NC(=O)CCCSN)C(=O)NC(CS(=O)(=O)O)C(=O)NCCC(=O)On1c(O)ccc1O.
What is the InChIKey of 2-[2,6-bis(4-aminosulfanylbutanoylamino)hexanoylamino]-3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid?
The InChIKey is BEOWPPXYDRXVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N7O11S3/c25-43-13-3-6-18(32)27-11-2-1-5-16(29-19(33)7-4-14-44-26)24(38)30-17(15-45(39,40)41)23(37)28-12-10-22(36)42-31-20(34)8-9-21(31)35/h8-9,16-17,34-35H,1-7,10-15,25-26H2,(H,27,32)(H,28,37)(H,29,33)(H,30,38)(H,39,40,41).
What are the key properties of 2-[2,6-bis(4-aminosulfanylbutanoylamino)hexanoylamino]-3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid?
2-[2,6-bis(4-aminosulfanylbutanoylamino)hexanoylamino]-3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid has a molecular weight of 699.83 g/mol, XLogP of -1.72, 23 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(4-aminosulfanylbutanoylamino)hexanoylamino]-3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 123266951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).