sodium [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[3-(4-carboxy-3-methylbutanoyl)oxy-11-methyldodecanoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate

C41H64N5NaO21S — CID 57399316

IUPACsodium [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[3-(4-carboxy-3-methylbutanoyl)oxy-11-methyldodecanoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate
SMILESCC(C)CCCCCCCC(CC(=O)O[C@H]1CN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2OS(=O)(=O)[O-])[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)O)OC(=O)CC(C)CC(=O)O.[Na+]
InChIInChI=1S/C41H65N5O21S.Na/c1-20(2)11-9-7-6-8-10-12-22(62-27(50)16-21(3)15-26(48)49)17-28(51)63-24-19-44(4)30(37(55)45(5)29(24)39(56)57)34(66-40-36(67-68(59,60)61)31(52)23(18-42)64-40)35-32(53)33(54)38(65-35)46-14-13-25(47)43-41(46)58;/h13-14,20-24,29-36,38,40,52-54H,6-12,15-19,42H2,1-5H3,(H,48,49)(H,56,57)(H,43,47,58)(H,59,60,61);/q;+1/p-1/t21?,22?,23-,24+,29+,30+,31-,32+,33-,34+,35+,36-,38-,40+;/m1./s1
InChIKeyLJOMUIFQJRQWPV-NPKYLKCOSA-M
MW1018.03 g/mol
LogP-5.24
Rot. Bonds25

About sodium [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[3-(4-carboxy-3-methylbutanoyl)oxy-11-methyldodecanoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate

sodium [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[3-(4-carboxy-3-methylbutanoyl)oxy-11-methyldodecanoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate (PubChem CID 57399316) has the molecular formula C41H64N5NaO21S and a molecular weight of 1018.03 g/mol. Its IUPAC name is sodium [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[3-(4-carboxy-3-methylbutanoyl)oxy-11-methyldodecanoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[3-(4-carboxy-3-methylbutanoyl)oxy-11-methyldodecanoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate
PubChem CID57399316
Molecular FormulaC41H64N5NaO21S
Molecular Weight1018.03 g/mol
Exact Mass1017.37
IUPAC Namesodium [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[3-(4-carboxy-3-methylbutanoyl)oxy-11-methyldodecanoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate
SMILESCC(C)CCCCCCCC(CC(=O)O[C@H]1CN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2OS(=O)(=O)[O-])[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)O)OC(=O)CC(C)CC(=O)O.[Na+]
InChIInChI=1S/C41H65N5O21S.Na/c1-20(2)11-9-7-6-8-10-12-22(62-27(50)16-21(3)15-26(48)49)17-28(51)63-24-19-44(4)30(37(55)45(5)29(24)39(56)57)34(66-40-36(67-68(59,60)61)31(52)23(18-42)64-40)35-32(53)33(54)38(65-35)46-14-13-25(47)43-41(46)58;/h13-14,20-24,29-36,38,40,52-54H,6-12,15-19,42H2,1-5H3,(H,48,49)(H,56,57)(H,43,47,58)(H,59,60,61);/q;+1/p-1/t21?,22?,23-,24+,29+,30+,31-,32+,33-,34+,35+,36-,38-,40+;/m1./s1
InChIKeyLJOMUIFQJRQWPV-NPKYLKCOSA-M
XLogP-5.24
TPSA386.44 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.03
LogP ≤ 5-5.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze sodium [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[3-(4-carboxy-3-methylbutanoyl)oxy-11-methyldodecanoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate with MolForge

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Related Compounds

2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
CID 10581920
2-[[5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
CID 139587553
2-[[(2S,3S,4S,5R)-5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
CID 10510270
[(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[(Z,3S)-3-[(3R)-4-carboxy-3-methylbutanoyl]oxypentadec-6-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate
CID 163188704
(2S,5S,6S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[12-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxytridecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid
CID 121329918
2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[(7Z,10Z)-3-(4-carboxy-3-methylbutanoyl)oxyhexadeca-7,10-dienoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
CID 15031519
(2S,5S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid;(2S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
CID 161376071
(2S,5S,6S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxytetradecanoyloxy]-3-oxo-1,4-diazepane-5-carboxylic acid
CID 102399969
(2S,5S,6S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hexadecanoyloxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 24774081
2-[[(2S,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-6-[(E)-tetradec-2-enoyl]oxy-1,4-diazepane-5-carboxylic acid
CID 10557213
2-[[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[(E)-3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradec-5-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
CID 10486477
1-[5-[(S)-(5-acetyl-6-hydroxy-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 71011678

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[3-(4-carboxy-3-methylbutanoyl)oxy-11-methyldodecanoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate?
The IUPAC name of sodium [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[3-(4-carboxy-3-methylbutanoyl)oxy-11-methyldodecanoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate (CID 57399316) is sodium [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[3-(4-carboxy-3-methylbutanoyl)oxy-11-methyldodecanoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate.
What is the SMILES notation for sodium [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[3-(4-carboxy-3-methylbutanoyl)oxy-11-methyldodecanoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate?
The canonical SMILES for sodium [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[3-(4-carboxy-3-methylbutanoyl)oxy-11-methyldodecanoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate is CC(C)CCCCCCCC(CC(=O)O[C@H]1CN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2OS(=O)(=O)[O-])[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)O)OC(=O)CC(C)CC(=O)O.[Na+].
What is the InChIKey of sodium [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[3-(4-carboxy-3-methylbutanoyl)oxy-11-methyldodecanoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate?
The InChIKey is LJOMUIFQJRQWPV-NPKYLKCOSA-M. The full InChI is InChI=1S/C41H65N5O21S.Na/c1-20(2)11-9-7-6-8-10-12-22(62-27(50)16-21(3)15-26(48)49)17-28(51)63-24-19-44(4)30(37(55)45(5)29(24)39(56)57)34(66-40-36(67-68(59,60)61)31(52)23(18-42)64-40)35-32(53)33(54)38(65-35)46-14-13-25(47)43-41(46)58;/h13-14,20-24,29-36,38,40,52-54H,6-12,15-19,42H2,1-5H3,(H,48,49)(H,56,57)(H,43,47,58)(H,59,60,61);/q;+1/p-1/t21?,22?,23-,24+,29+,30+,31-,32+,33-,34+,35+,36-,38-,40+;/m1./s1.
What are the key properties of sodium [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[3-(4-carboxy-3-methylbutanoyl)oxy-11-methyldodecanoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate?
sodium [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[3-(4-carboxy-3-methylbutanoyl)oxy-11-methyldodecanoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate has a molecular weight of 1018.03 g/mol, XLogP of -5.24, 25 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[3-(4-carboxy-3-methylbutanoyl)oxy-11-methyldodecanoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate is sourced from PubChem (CID 57399316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).