[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl] (Z)-3-amino-2-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]phenyl]methyl]-4-methylpent-2-enimidate

C23H36N4O6S — CID 143575326

IUPAC[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl] (Z)-3-amino-2-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]phenyl]methyl]-4-methylpent-2-enimidate
SMILES[H]/N=C(O[C@H]1CC(O)[C@H](O)C(CO)S1)\C(Cc1ccc(OCCNCC(N)=O)cc1)=C(/N)C(C)C
InChIInChI=1S/C23H36N4O6S/c1-13(2)21(25)16(23(26)33-20-10-17(29)22(31)18(12-28)34-20)9-14-3-5-15(6-4-14)32-8-7-27-11-19(24)30/h3-6,13,17-18,20,22,26-29,31H,7-12,25H2,1-2H3,(H2,24,30)/b21-16-,26-23+/t17?,18?,20-,22+/m1/s1
InChIKeyHFBURBFASRWESG-GSVFMNITSA-N
MW496.63 g/mol
LogP0.09
Rot. Bonds12

About [(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl] (Z)-3-amino-2-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]phenyl]methyl]-4-methylpent-2-enimidate

[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl] (Z)-3-amino-2-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]phenyl]methyl]-4-methylpent-2-enimidate (PubChem CID 143575326) has the molecular formula C23H36N4O6S and a molecular weight of 496.63 g/mol. Its IUPAC name is [(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl] (Z)-3-amino-2-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]phenyl]methyl]-4-methylpent-2-enimidate.

Molecular Properties

Compound Name[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl] (Z)-3-amino-2-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]phenyl]methyl]-4-methylpent-2-enimidate
PubChem CID143575326
Molecular FormulaC23H36N4O6S
Molecular Weight496.63 g/mol
Exact Mass496.24
IUPAC Name[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl] (Z)-3-amino-2-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]phenyl]methyl]-4-methylpent-2-enimidate
SMILES[H]/N=C(O[C@H]1CC(O)[C@H](O)C(CO)S1)\C(Cc1ccc(OCCNCC(N)=O)cc1)=C(/N)C(C)C
InChIInChI=1S/C23H36N4O6S/c1-13(2)21(25)16(23(26)33-20-10-17(29)22(31)18(12-28)34-20)9-14-3-5-15(6-4-14)32-8-7-27-11-19(24)30/h3-6,13,17-18,20,22,26-29,31H,7-12,25H2,1-2H3,(H2,24,30)/b21-16-,26-23+/t17?,18?,20-,22+/m1/s1
InChIKeyHFBURBFASRWESG-GSVFMNITSA-N
XLogP0.09
TPSA184.14 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 50.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl] (Z)-3-amino-2-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]phenyl]methyl]-4-methylpent-2-enimidate?
The IUPAC name of [(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl] (Z)-3-amino-2-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]phenyl]methyl]-4-methylpent-2-enimidate (CID 143575326) is [(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl] (Z)-3-amino-2-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]phenyl]methyl]-4-methylpent-2-enimidate.
What is the SMILES notation for [(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl] (Z)-3-amino-2-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]phenyl]methyl]-4-methylpent-2-enimidate?
The canonical SMILES for [(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl] (Z)-3-amino-2-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]phenyl]methyl]-4-methylpent-2-enimidate is [H]/N=C(O[C@H]1CC(O)[C@H](O)C(CO)S1)\C(Cc1ccc(OCCNCC(N)=O)cc1)=C(/N)C(C)C.
What is the InChIKey of [(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl] (Z)-3-amino-2-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]phenyl]methyl]-4-methylpent-2-enimidate?
The InChIKey is HFBURBFASRWESG-GSVFMNITSA-N. The full InChI is InChI=1S/C23H36N4O6S/c1-13(2)21(25)16(23(26)33-20-10-17(29)22(31)18(12-28)34-20)9-14-3-5-15(6-4-14)32-8-7-27-11-19(24)30/h3-6,13,17-18,20,22,26-29,31H,7-12,25H2,1-2H3,(H2,24,30)/b21-16-,26-23+/t17?,18?,20-,22+/m1/s1.
What are the key properties of [(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl] (Z)-3-amino-2-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]phenyl]methyl]-4-methylpent-2-enimidate?
[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl] (Z)-3-amino-2-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]phenyl]methyl]-4-methylpent-2-enimidate has a molecular weight of 496.63 g/mol, XLogP of 0.09, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl] (Z)-3-amino-2-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]phenyl]methyl]-4-methylpent-2-enimidate is sourced from PubChem (CID 143575326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).