[2-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl] hydrogen sulfate

C13H24N2O20S4 — CID 70689049

IUPAC[2-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl] hydrogen sulfate
SMILESCCN(CC(=O)NC[C@H]1O[C@H](OC)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O)C(=O)COS(=O)(=O)O
InChIInChI=1S/C13H24N2O20S4/c1-3-15(9(17)6-31-36(18,19)20)5-8(16)14-4-7-10(33-37(21,22)23)11(34-38(24,25)26)12(13(30-2)32-7)35-39(27,28)29/h7,10-13H,3-6H2,1-2H3,(H,14,16)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)/t7-,10-,11+,12+,13+/m1/s1
InChIKeyFVJMURQKBFXSCC-DOXCMXCOSA-N
MW656.60 g/mol
LogP-4.29
Rot. Bonds15

About [2-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl] hydrogen sulfate

[2-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl] hydrogen sulfate (PubChem CID 70689049) has the molecular formula C13H24N2O20S4 and a molecular weight of 656.60 g/mol. Its IUPAC name is [2-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl] hydrogen sulfate
PubChem CID70689049
Molecular FormulaC13H24N2O20S4
Molecular Weight656.60 g/mol
Exact Mass655.98
IUPAC Name[2-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl] hydrogen sulfate
SMILESCCN(CC(=O)NC[C@H]1O[C@H](OC)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O)C(=O)COS(=O)(=O)O
InChIInChI=1S/C13H24N2O20S4/c1-3-15(9(17)6-31-36(18,19)20)5-8(16)14-4-7-10(33-37(21,22)23)11(34-38(24,25)26)12(13(30-2)32-7)35-39(27,28)29/h7,10-13H,3-6H2,1-2H3,(H,14,16)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)/t7-,10-,11+,12+,13+/m1/s1
InChIKeyFVJMURQKBFXSCC-DOXCMXCOSA-N
XLogP-4.29
TPSA322.27 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.60
LogP ≤ 5-4.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [2-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl] hydrogen sulfate?
The IUPAC name of [2-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl] hydrogen sulfate (CID 70689049) is [2-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl] hydrogen sulfate.
What is the SMILES notation for [2-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl] hydrogen sulfate?
The canonical SMILES for [2-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl] hydrogen sulfate is CCN(CC(=O)NC[C@H]1O[C@H](OC)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O)C(=O)COS(=O)(=O)O.
What is the InChIKey of [2-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl] hydrogen sulfate?
The InChIKey is FVJMURQKBFXSCC-DOXCMXCOSA-N. The full InChI is InChI=1S/C13H24N2O20S4/c1-3-15(9(17)6-31-36(18,19)20)5-8(16)14-4-7-10(33-37(21,22)23)11(34-38(24,25)26)12(13(30-2)32-7)35-39(27,28)29/h7,10-13H,3-6H2,1-2H3,(H,14,16)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)/t7-,10-,11+,12+,13+/m1/s1.
What are the key properties of [2-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl] hydrogen sulfate?
[2-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl] hydrogen sulfate has a molecular weight of 656.60 g/mol, XLogP of -4.29, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl] hydrogen sulfate is sourced from PubChem (CID 70689049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).