5-[5-[(2R,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoylamino]pentyl 6-hydrazinylhexanoate

C22H43N5O4S — CID 90446767

IUPAC5-[5-[(2R,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoylamino]pentyl 6-hydrazinylhexanoate
SMILESCNC(=O)N[C@H]1CS[C@H](CCCCC(=O)NCCCCCOC(=O)CCCCCNN)C1
InChIInChI=1S/C22H43N5O4S/c1-24-22(30)27-18-16-19(32-17-18)10-5-6-11-20(28)25-13-7-3-9-15-31-21(29)12-4-2-8-14-26-23/h18-19,26H,2-17,23H2,1H3,(H,25,28)(H2,24,27,30)/t18-,19-/m1/s1
InChIKeyOGCNEOGMBIADOI-RTBURBONSA-N
MW473.68 g/mol
LogP2.20
Rot. Bonds18

About 5-[5-[(2R,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoylamino]pentyl 6-hydrazinylhexanoate

5-[5-[(2R,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoylamino]pentyl 6-hydrazinylhexanoate (PubChem CID 90446767) has the molecular formula C22H43N5O4S and a molecular weight of 473.68 g/mol. Its IUPAC name is 5-[5-[(2R,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoylamino]pentyl 6-hydrazinylhexanoate.

Molecular Properties

Compound Name5-[5-[(2R,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoylamino]pentyl 6-hydrazinylhexanoate
PubChem CID90446767
Molecular FormulaC22H43N5O4S
Molecular Weight473.68 g/mol
Exact Mass473.30
IUPAC Name5-[5-[(2R,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoylamino]pentyl 6-hydrazinylhexanoate
SMILESCNC(=O)N[C@H]1CS[C@H](CCCCC(=O)NCCCCCOC(=O)CCCCCNN)C1
InChIInChI=1S/C22H43N5O4S/c1-24-22(30)27-18-16-19(32-17-18)10-5-6-11-20(28)25-13-7-3-9-15-31-21(29)12-4-2-8-14-26-23/h18-19,26H,2-17,23H2,1H3,(H,25,28)(H2,24,27,30)/t18-,19-/m1/s1
InChIKeyOGCNEOGMBIADOI-RTBURBONSA-N
XLogP2.20
TPSA134.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.68
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[5-[(2R,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoylamino]pentyl 6-hydrazinylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

N-(2-azidoethyl)-5-[(2S,4R)-4-(carbamoylamino)thiolan-2-yl]pentanamide
CID 173496908
[4-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746
methane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate
CID 159082584
5-[(4R)-4-formamidothiolan-2-yl]-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide
CID 129027493
[6-oxo-6-(propylamino)hexyl] octanoate
CID 157347257
butyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate
CID 11258474
dodecyl 3-(octanoylamino)propanoate
CID 91714455
N-(4-aminocyclohexyl)-5-[(2S,4R)-4-(carbamoylamino)thiolan-2-yl]pentanamide
CID 129253107
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
5-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl 6-(4-methyltriazolidin-1-yl)hexanoate
CID 121260422
octadecyl 12-[(12-octadecoxy-12-oxododecyl)carbamoylcarbamoylamino]dodecanoate
CID 173404500
butyl 12-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]dodecanoate
CID 130219449

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2R,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoylamino]pentyl 6-hydrazinylhexanoate?
The IUPAC name of 5-[5-[(2R,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoylamino]pentyl 6-hydrazinylhexanoate (CID 90446767) is 5-[5-[(2R,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoylamino]pentyl 6-hydrazinylhexanoate.
What is the SMILES notation for 5-[5-[(2R,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoylamino]pentyl 6-hydrazinylhexanoate?
The canonical SMILES for 5-[5-[(2R,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoylamino]pentyl 6-hydrazinylhexanoate is CNC(=O)N[C@H]1CS[C@H](CCCCC(=O)NCCCCCOC(=O)CCCCCNN)C1.
What is the InChIKey of 5-[5-[(2R,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoylamino]pentyl 6-hydrazinylhexanoate?
The InChIKey is OGCNEOGMBIADOI-RTBURBONSA-N. The full InChI is InChI=1S/C22H43N5O4S/c1-24-22(30)27-18-16-19(32-17-18)10-5-6-11-20(28)25-13-7-3-9-15-31-21(29)12-4-2-8-14-26-23/h18-19,26H,2-17,23H2,1H3,(H,25,28)(H2,24,27,30)/t18-,19-/m1/s1.
What are the key properties of 5-[5-[(2R,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoylamino]pentyl 6-hydrazinylhexanoate?
5-[5-[(2R,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoylamino]pentyl 6-hydrazinylhexanoate has a molecular weight of 473.68 g/mol, XLogP of 2.20, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2R,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoylamino]pentyl 6-hydrazinylhexanoate is sourced from PubChem (CID 90446767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).