tert-butyl N-[6-[(2-hydroxyethylamino)methyl]-2-[3-(3-hydroxy-5-methyloxan-2-yl)oxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate

C25H44N2O8 — CID 138569538

IUPACtert-butyl N-[6-[(2-hydroxyethylamino)methyl]-2-[3-(3-hydroxy-5-methyloxan-2-yl)oxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate
SMILESCC1COC(OC2CCCC(OC3OC(CNCCO)=CCC3NC(=O)OC(C)(C)C)C2)C(O)C1
InChIInChI=1S/C25H44N2O8/c1-16-12-21(29)23(31-15-16)33-18-7-5-6-17(13-18)32-22-20(27-24(30)35-25(2,3)4)9-8-19(34-22)14-26-10-11-28/h8,16-18,20-23,26,28-29H,5-7,9-15H2,1-4H3,(H,27,30)
InChIKeyFIQLZAXMNSUNHW-UHFFFAOYSA-N
MW500.63 g/mol
LogP2.18
Rot. Bonds9

About tert-butyl N-[6-[(2-hydroxyethylamino)methyl]-2-[3-(3-hydroxy-5-methyloxan-2-yl)oxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate

tert-butyl N-[6-[(2-hydroxyethylamino)methyl]-2-[3-(3-hydroxy-5-methyloxan-2-yl)oxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate (PubChem CID 138569538) has the molecular formula C25H44N2O8 and a molecular weight of 500.63 g/mol. Its IUPAC name is tert-butyl N-[6-[(2-hydroxyethylamino)methyl]-2-[3-(3-hydroxy-5-methyloxan-2-yl)oxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(2-hydroxyethylamino)methyl]-2-[3-(3-hydroxy-5-methyloxan-2-yl)oxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate
PubChem CID138569538
Molecular FormulaC25H44N2O8
Molecular Weight500.63 g/mol
Exact Mass500.31
IUPAC Nametert-butyl N-[6-[(2-hydroxyethylamino)methyl]-2-[3-(3-hydroxy-5-methyloxan-2-yl)oxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate
SMILESCC1COC(OC2CCCC(OC3OC(CNCCO)=CCC3NC(=O)OC(C)(C)C)C2)C(O)C1
InChIInChI=1S/C25H44N2O8/c1-16-12-21(29)23(31-15-16)33-18-7-5-6-17(13-18)32-22-20(27-24(30)35-25(2,3)4)9-8-19(34-22)14-26-10-11-28/h8,16-18,20-23,26,28-29H,5-7,9-15H2,1-4H3,(H,27,30)
InChIKeyFIQLZAXMNSUNHW-UHFFFAOYSA-N
XLogP2.18
TPSA127.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(2-hydroxyethylamino)methyl]-2-[3-(3-hydroxy-5-methyloxan-2-yl)oxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[(2-hydroxyethylamino)methyl]-2-[3-(3-hydroxy-5-methyloxan-2-yl)oxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate (CID 138569538) is tert-butyl N-[6-[(2-hydroxyethylamino)methyl]-2-[3-(3-hydroxy-5-methyloxan-2-yl)oxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(2-hydroxyethylamino)methyl]-2-[3-(3-hydroxy-5-methyloxan-2-yl)oxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(2-hydroxyethylamino)methyl]-2-[3-(3-hydroxy-5-methyloxan-2-yl)oxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate is CC1COC(OC2CCCC(OC3OC(CNCCO)=CCC3NC(=O)OC(C)(C)C)C2)C(O)C1.
What is the InChIKey of tert-butyl N-[6-[(2-hydroxyethylamino)methyl]-2-[3-(3-hydroxy-5-methyloxan-2-yl)oxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate?
The InChIKey is FIQLZAXMNSUNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O8/c1-16-12-21(29)23(31-15-16)33-18-7-5-6-17(13-18)32-22-20(27-24(30)35-25(2,3)4)9-8-19(34-22)14-26-10-11-28/h8,16-18,20-23,26,28-29H,5-7,9-15H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl N-[6-[(2-hydroxyethylamino)methyl]-2-[3-(3-hydroxy-5-methyloxan-2-yl)oxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate?
tert-butyl N-[6-[(2-hydroxyethylamino)methyl]-2-[3-(3-hydroxy-5-methyloxan-2-yl)oxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate has a molecular weight of 500.63 g/mol, XLogP of 2.18, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(2-hydroxyethylamino)methyl]-2-[3-(3-hydroxy-5-methyloxan-2-yl)oxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]carbamate is sourced from PubChem (CID 138569538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).