2-[11-[2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid

C21H35N5O9S — CID 123551681

IUPAC2-[11-[2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
SMILESO=C(O)CN1CCCN2CCCN(CCCN(CC(=O)On3c(O)cc(S(=O)(=O)O)c3O)CC2)CC1
InChIInChI=1S/C21H35N5O9S/c27-18-14-17(36(32,33)34)21(31)26(18)35-20(30)16-25-9-3-7-22-4-1-5-23(11-13-25)6-2-8-24(12-10-22)15-19(28)29/h14,27,31H,1-13,15-16H2,(H,28,29)(H,32,33,34)
InChIKeyHHGVXSVLKYBORA-UHFFFAOYSA-N
MW533.60 g/mol
LogP-1.41
Rot. Bonds6

About 2-[11-[2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid

2-[11-[2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid (PubChem CID 123551681) has the molecular formula C21H35N5O9S and a molecular weight of 533.60 g/mol. Its IUPAC name is 2-[11-[2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[11-[2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
PubChem CID123551681
Molecular FormulaC21H35N5O9S
Molecular Weight533.60 g/mol
Exact Mass533.22
IUPAC Name2-[11-[2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
SMILESO=C(O)CN1CCCN2CCCN(CCCN(CC(=O)On3c(O)cc(S(=O)(=O)O)c3O)CC2)CC1
InChIInChI=1S/C21H35N5O9S/c27-18-14-17(36(32,33)34)21(31)26(18)35-20(30)16-25-9-3-7-22-4-1-5-23(11-13-25)6-2-8-24(12-10-22)15-19(28)29/h14,27,31H,1-13,15-16H2,(H,28,29)(H,32,33,34)
InChIKeyHHGVXSVLKYBORA-UHFFFAOYSA-N
XLogP-1.41
TPSA176.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[11-[2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid with MolForge

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Related Compounds

1-Acetyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53936465
2,5-Dihydroxy-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxypyrrole-3-sulfonic acid
CID 123693710
2,5-Dihydroxy-1-propanoyloxypyrrole-3-sulfonic acid
CID 54495103
1-Carboxyoxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 57112573
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 90706187
2-[4,10-Bis(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 90779802
4-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-4-oxobutanoic acid
CID 91128956
1-[4-(2,5-Dihydroxypyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91325870
2-[Carboxymethyl-[2-[2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-methylamino]ethyl-methylamino]ethyl]amino]acetic acid
CID 91491216
2-[2-[2-[Bis(carboxymethyl)amino]ethyl-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 91568778
1-[(2S)-2-aminopropanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 123179918
1-(2-Aminoacetyl)oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 123449354

Frequently Asked Questions

What is the IUPAC name of 2-[11-[2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid?
The IUPAC name of 2-[11-[2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid (CID 123551681) is 2-[11-[2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid.
What is the SMILES notation for 2-[11-[2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid?
The canonical SMILES for 2-[11-[2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid is O=C(O)CN1CCCN2CCCN(CCCN(CC(=O)On3c(O)cc(S(=O)(=O)O)c3O)CC2)CC1.
What is the InChIKey of 2-[11-[2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid?
The InChIKey is HHGVXSVLKYBORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O9S/c27-18-14-17(36(32,33)34)21(31)26(18)35-20(30)16-25-9-3-7-22-4-1-5-23(11-13-25)6-2-8-24(12-10-22)15-19(28)29/h14,27,31H,1-13,15-16H2,(H,28,29)(H,32,33,34).
What are the key properties of 2-[11-[2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid?
2-[11-[2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid has a molecular weight of 533.60 g/mol, XLogP of -1.41, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[2-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid is sourced from PubChem (CID 123551681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).