tert-butyl N-[3-[[2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)-3-hydroxy-5-methylcyclohexyl]amino]-2-hydroxy-3-oxopropyl]carbamate

C28H51N3O14 — CID 91210406

About tert-butyl N-[3-[[2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)-3-hydroxy-5-methylcyclohexyl]amino]-2-hydroxy-3-oxopropyl]carbamate

tert-butyl N-[3-[[2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)-3-hydroxy-5-methylcyclohexyl]amino]-2-hydroxy-3-oxopropyl]carbamate (PubChem CID 91210406) has the molecular formula C28H51N3O14 and a molecular weight of 653.72 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)-3-hydroxy-5-methylcyclohexyl]amino]-2-hydroxy-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)-3-hydroxy-5-methylcyclohexyl]amino]-2-hydroxy-3-oxopropyl]carbamate
• PubChem CID: 91210406
• Molecular Formula: C28H51N3O14
• Molecular Weight: 653.72 g/mol
• Exact Mass: 653.34
• IUPAC Name: tert-butyl N-[3-[[2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)-3-hydroxy-5-methylcyclohexyl]amino]-2-hydroxy-3-oxopropyl]carbamate
• SMILES: CCC1OC(C2C(C)CC(NC(=O)C(O)CNC(=O)OC(C)(C)C)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C28H51N3O14/c1-6-13-18(35)21(38)22(39)24(42-13)15-10(2)7-11(31-25(40)12(33)8-30-27(41)45-28(3,4)5)23(19(15)36)44-26-20(37)16(29)17(34)14(9-32)43-26/h10-24,26,32-39H,6-9,29H2,1-5H3,(H,30,41)(H,31,40)
• InChIKey: MSRZLYWPHKBRBF-UHFFFAOYSA-N
• XLogP: -4.21
• TPSA: 282.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.72
LogP ≤ 5	-4.21
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)-3-hydroxy-5-methylcyclohexyl]amino]-2-hydroxy-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)-3-hydroxy-5-methylcyclohexyl]amino]-2-hydroxy-3-oxopropyl]carbamate (CID 91210406) is tert-butyl N-[3-[[2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)-3-hydroxy-5-methylcyclohexyl]amino]-2-hydroxy-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)-3-hydroxy-5-methylcyclohexyl]amino]-2-hydroxy-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)-3-hydroxy-5-methylcyclohexyl]amino]-2-hydroxy-3-oxopropyl]carbamate is CCC1OC(C2C(C)CC(NC(=O)C(O)CNC(=O)OC(C)(C)C)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O.

What is the InChIKey of tert-butyl N-[3-[[2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)-3-hydroxy-5-methylcyclohexyl]amino]-2-hydroxy-3-oxopropyl]carbamate?

The InChIKey is MSRZLYWPHKBRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N3O14/c1-6-13-18(35)21(38)22(39)24(42-13)15-10(2)7-11(31-25(40)12(33)8-30-27(41)45-28(3,4)5)23(19(15)36)44-26-20(37)16(29)17(34)14(9-32)43-26/h10-24,26,32-39H,6-9,29H2,1-5H3,(H,30,41)(H,31,40).

What are the key properties of tert-butyl N-[3-[[2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)-3-hydroxy-5-methylcyclohexyl]amino]-2-hydroxy-3-oxopropyl]carbamate?

tert-butyl N-[3-[[2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)-3-hydroxy-5-methylcyclohexyl]amino]-2-hydroxy-3-oxopropyl]carbamate has a molecular weight of 653.72 g/mol, XLogP of -4.21, 9 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)-3-hydroxy-5-methylcyclohexyl]amino]-2-hydroxy-3-oxopropyl]carbamate is sourced from PubChem (CID 91210406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).