(2S,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trisulfooxyoxan-2-yl]sulfanylanilino]-4-oxobutanoyl]amino]phenyl]sulfanyl-3,4,5-trisulfooxyoxane-2-carboxylic acid

C28H32N2O32S8 — CID 22824148

IUPAC(2S,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trisulfooxyoxan-2-yl]sulfanylanilino]-4-oxobutanoyl]amino]phenyl]sulfanyl-3,4,5-trisulfooxyoxane-2-carboxylic acid
SMILESO=C(CCC(=O)Nc1ccc(S[C@@H]2O[C@H](C(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1)Nc1ccc(S[C@@H]2O[C@H](C(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1
InChIInChI=1S/C28H32N2O32S8/c31-15(29-11-1-5-13(6-2-11)63-27-23(61-69(49,50)51)19(59-67(43,44)45)17(57-65(37,38)39)21(55-27)25(33)34)9-10-16(32)30-12-3-7-14(8-4-12)64-28-24(62-70(52,53)54)20(60-68(46,47)48)18(58-66(40,41)42)22(56-28)26(35)36/h1-8,17-24,27-28H,9-10H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/t17-,18-,19-,20-,21-,22-,23+,24+,27-,28-/m0/s1
InChIKeyYSYALDAGJUHVCH-BBHLJVOZSA-N
MW1165.08 g/mol
LogP-2.02
Rot. Bonds23

About (2S,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trisulfooxyoxan-2-yl]sulfanylanilino]-4-oxobutanoyl]amino]phenyl]sulfanyl-3,4,5-trisulfooxyoxane-2-carboxylic acid

(2S,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trisulfooxyoxan-2-yl]sulfanylanilino]-4-oxobutanoyl]amino]phenyl]sulfanyl-3,4,5-trisulfooxyoxane-2-carboxylic acid (PubChem CID 22824148) has the molecular formula C28H32N2O32S8 and a molecular weight of 1165.08 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trisulfooxyoxan-2-yl]sulfanylanilino]-4-oxobutanoyl]amino]phenyl]sulfanyl-3,4,5-trisulfooxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trisulfooxyoxan-2-yl]sulfanylanilino]-4-oxobutanoyl]amino]phenyl]sulfanyl-3,4,5-trisulfooxyoxane-2-carboxylic acid
PubChem CID22824148
Molecular FormulaC28H32N2O32S8
Molecular Weight1165.08 g/mol
Exact Mass1163.87
IUPAC Name(2S,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trisulfooxyoxan-2-yl]sulfanylanilino]-4-oxobutanoyl]amino]phenyl]sulfanyl-3,4,5-trisulfooxyoxane-2-carboxylic acid
SMILESO=C(CCC(=O)Nc1ccc(S[C@@H]2O[C@H](C(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1)Nc1ccc(S[C@@H]2O[C@H](C(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1
InChIInChI=1S/C28H32N2O32S8/c31-15(29-11-1-5-13(6-2-11)63-27-23(61-69(49,50)51)19(59-67(43,44)45)17(57-65(37,38)39)21(55-27)25(33)34)9-10-16(32)30-12-3-7-14(8-4-12)64-28-24(62-70(52,53)54)20(60-68(46,47)48)18(58-66(40,41)42)22(56-28)26(35)36/h1-8,17-24,27-28H,9-10H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/t17-,18-,19-,20-,21-,22-,23+,24+,27-,28-/m0/s1
InChIKeyYSYALDAGJUHVCH-BBHLJVOZSA-N
XLogP-2.02
TPSA532.86 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.08
LogP ≤ 5-2.02
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trisulfooxyoxan-2-yl]sulfanylanilino]-4-oxobutanoyl]amino]phenyl]sulfanyl-3,4,5-trisulfooxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trisulfooxyoxan-2-yl]sulfanylanilino]-4-oxobutanoyl]amino]phenyl]sulfanyl-3,4,5-trisulfooxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trisulfooxyoxan-2-yl]sulfanylanilino]-4-oxobutanoyl]amino]phenyl]sulfanyl-3,4,5-trisulfooxyoxane-2-carboxylic acid (CID 22824148) is (2S,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trisulfooxyoxan-2-yl]sulfanylanilino]-4-oxobutanoyl]amino]phenyl]sulfanyl-3,4,5-trisulfooxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trisulfooxyoxan-2-yl]sulfanylanilino]-4-oxobutanoyl]amino]phenyl]sulfanyl-3,4,5-trisulfooxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trisulfooxyoxan-2-yl]sulfanylanilino]-4-oxobutanoyl]amino]phenyl]sulfanyl-3,4,5-trisulfooxyoxane-2-carboxylic acid is O=C(CCC(=O)Nc1ccc(S[C@@H]2O[C@H](C(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1)Nc1ccc(S[C@@H]2O[C@H](C(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1.
What is the InChIKey of (2S,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trisulfooxyoxan-2-yl]sulfanylanilino]-4-oxobutanoyl]amino]phenyl]sulfanyl-3,4,5-trisulfooxyoxane-2-carboxylic acid?
The InChIKey is YSYALDAGJUHVCH-BBHLJVOZSA-N. The full InChI is InChI=1S/C28H32N2O32S8/c31-15(29-11-1-5-13(6-2-11)63-27-23(61-69(49,50)51)19(59-67(43,44)45)17(57-65(37,38)39)21(55-27)25(33)34)9-10-16(32)30-12-3-7-14(8-4-12)64-28-24(62-70(52,53)54)20(60-68(46,47)48)18(58-66(40,41)42)22(56-28)26(35)36/h1-8,17-24,27-28H,9-10H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/t17-,18-,19-,20-,21-,22-,23+,24+,27-,28-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trisulfooxyoxan-2-yl]sulfanylanilino]-4-oxobutanoyl]amino]phenyl]sulfanyl-3,4,5-trisulfooxyoxane-2-carboxylic acid?
(2S,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trisulfooxyoxan-2-yl]sulfanylanilino]-4-oxobutanoyl]amino]phenyl]sulfanyl-3,4,5-trisulfooxyoxane-2-carboxylic acid has a molecular weight of 1165.08 g/mol, XLogP of -2.02, 23 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trisulfooxyoxan-2-yl]sulfanylanilino]-4-oxobutanoyl]amino]phenyl]sulfanyl-3,4,5-trisulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 22824148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).