tert-butyl N-[5-amino-4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate

C25H44N2O9 — CID 91015530

About tert-butyl N-[5-amino-4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate

tert-butyl N-[5-amino-4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate (PubChem CID 91015530) has the molecular formula C25H44N2O9 and a molecular weight of 516.63 g/mol. Its IUPAC name is tert-butyl N-[5-amino-4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate
• PubChem CID: 91015530
• Molecular Formula: C25H44N2O9
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.30
• IUPAC Name: tert-butyl N-[5-amino-4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate
• SMILES: CCC1=CCC(C)C(OC2C(NC(=O)OC(C)(C)C)CC(N)C(OC3OCC(C)(O)CC3O)C2O)O1
• InChI: InChI=1S/C25H44N2O9/c1-7-14-9-8-13(2)21(33-14)35-20-16(27-23(30)36-24(3,4)5)10-15(26)19(18(20)29)34-22-17(28)11-25(6,31)12-32-22/h9,13,15-22,28-29,31H,7-8,10-12,26H2,1-6H3,(H,27,30)
• InChIKey: IMWJATGNVSVQIF-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 161.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate (CID 91015530) is tert-butyl N-[5-amino-4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate is CCC1=CCC(C)C(OC2C(NC(=O)OC(C)(C)C)CC(N)C(OC3OCC(C)(O)CC3O)C2O)O1.

What is the InChIKey of tert-butyl N-[5-amino-4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate?

The InChIKey is IMWJATGNVSVQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O9/c1-7-14-9-8-13(2)21(33-14)35-20-16(27-23(30)36-24(3,4)5)10-15(26)19(18(20)29)34-22-17(28)11-25(6,31)12-32-22/h9,13,15-22,28-29,31H,7-8,10-12,26H2,1-6H3,(H,27,30).

What are the key properties of tert-butyl N-[5-amino-4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate?

tert-butyl N-[5-amino-4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate has a molecular weight of 516.63 g/mol, XLogP of 1.28, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate is sourced from PubChem (CID 91015530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).