tert-butyl N-[2-[3-[[6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

C27H48N2O9 — CID 91572321

IUPACtert-butyl N-[2-[3-[[6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
SMILESCC1CC=C(CN)OC1OC1C(C)CC(C)C(OC2OCC(C)(O)C(N(C)C(=O)OC(C)(C)C)C2O)C1O
InChIInChI=1S/C27H48N2O9/c1-14-9-10-17(12-28)35-23(14)36-20-15(2)11-16(3)21(18(20)30)37-24-19(31)22(27(7,33)13-34-24)29(8)25(32)38-26(4,5)6/h10,14-16,18-24,30-31,33H,9,11-13,28H2,1-8H3
InChIKeyYHFBUHINOLTELB-UHFFFAOYSA-N
MW544.69 g/mol
LogP1.72
Rot. Bonds6

About tert-butyl N-[2-[3-[[6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

tert-butyl N-[2-[3-[[6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (PubChem CID 91572321) has the molecular formula C27H48N2O9 and a molecular weight of 544.69 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[[6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
PubChem CID91572321
Molecular FormulaC27H48N2O9
Molecular Weight544.69 g/mol
Exact Mass544.34
IUPAC Nametert-butyl N-[2-[3-[[6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
SMILESCC1CC=C(CN)OC1OC1C(C)CC(C)C(OC2OCC(C)(O)C(N(C)C(=O)OC(C)(C)C)C2O)C1O
InChIInChI=1S/C27H48N2O9/c1-14-9-10-17(12-28)35-23(14)36-20-15(2)11-16(3)21(18(20)30)37-24-19(31)22(27(7,33)13-34-24)29(8)25(32)38-26(4,5)6/h10,14-16,18-24,30-31,33H,9,11-13,28H2,1-8H3
InChIKeyYHFBUHINOLTELB-UHFFFAOYSA-N
XLogP1.72
TPSA153.17 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[2-[3-[[6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[3-[[6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (CID 91572321) is tert-butyl N-[2-[3-[[6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[[6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[3-[[6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is CC1CC=C(CN)OC1OC1C(C)CC(C)C(OC2OCC(C)(O)C(N(C)C(=O)OC(C)(C)C)C2O)C1O.
What is the InChIKey of tert-butyl N-[2-[3-[[6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?
The InChIKey is YHFBUHINOLTELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N2O9/c1-14-9-10-17(12-28)35-23(14)36-20-15(2)11-16(3)21(18(20)30)37-24-19(31)22(27(7,33)13-34-24)29(8)25(32)38-26(4,5)6/h10,14-16,18-24,30-31,33H,9,11-13,28H2,1-8H3.
What are the key properties of tert-butyl N-[2-[3-[[6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?
tert-butyl N-[2-[3-[[6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate has a molecular weight of 544.69 g/mol, XLogP of 1.72, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[[6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 91572321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).