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

C27H48N2O9 — CID 91413784

About tert-butyl N-[5-amino-4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-propan-2-yl-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-propan-2-yl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate (PubChem CID 91413784) has the molecular formula C27H48N2O9 and a molecular weight of 544.69 g/mol. Its IUPAC name is tert-butyl N-[5-amino-4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-propan-2-yl-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-propan-2-yl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate
• PubChem CID: 91413784
• Molecular Formula: C27H48N2O9
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.34
• IUPAC Name: tert-butyl N-[5-amino-4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-propan-2-yl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate
• SMILES: CCC1=CCC(C(C)C)C(OC2C(NC(=O)OC(C)(C)C)CC(N)C(OC3OCC(C)(O)CC3O)C2O)O1
• InChI: InChI=1S/C27H48N2O9/c1-8-15-9-10-16(14(2)3)23(35-15)37-22-18(29-25(32)38-26(4,5)6)11-17(28)21(20(22)31)36-24-19(30)12-27(7,33)13-34-24/h9,14,16-24,30-31,33H,8,10-13,28H2,1-7H3,(H,29,32)
• InChIKey: YQRNJDWJLLVKMA-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 161.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	1.91
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-propan-2-yl-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-propan-2-yl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate (CID 91413784) is tert-butyl N-[5-amino-4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-propan-2-yl-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-propan-2-yl-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-propan-2-yl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate is CCC1=CCC(C(C)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-propan-2-yl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate?

The InChIKey is YQRNJDWJLLVKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N2O9/c1-8-15-9-10-16(14(2)3)23(35-15)37-22-18(29-25(32)38-26(4,5)6)11-17(28)21(20(22)31)36-24-19(30)12-27(7,33)13-34-24/h9,14,16-24,30-31,33H,8,10-13,28H2,1-7H3,(H,29,32).

What are the key properties of tert-butyl N-[5-amino-4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-propan-2-yl-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-propan-2-yl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate has a molecular weight of 544.69 g/mol, XLogP of 1.91, 7 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-propan-2-yl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxycyclohexyl]carbamate is sourced from PubChem (CID 91413784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).