benzyl N-[[6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate

C26H42N4O13 — CID 12771509

About benzyl N-[[6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate

benzyl N-[[6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate (PubChem CID 12771509) has the molecular formula C26H42N4O13 and a molecular weight of 618.64 g/mol. Its IUPAC name is benzyl N-[[6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate
• PubChem CID: 12771509
• Molecular Formula: C26H42N4O13
• Molecular Weight: 618.64 g/mol
• Exact Mass: 618.27
• IUPAC Name: benzyl N-[[6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate
• SMILES: NC1CC(N)C(OC2OC(CNC(=O)OCc3ccccc3)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O
• InChI: InChI=1S/C26H42N4O13/c27-11-6-12(28)23(21(37)22(11)42-24-18(34)15(29)16(32)14(8-31)41-24)43-25-20(36)19(35)17(33)13(40-25)7-30-26(38)39-9-10-4-2-1-3-5-10/h1-5,11-25,31-37H,6-9,27-29H2,(H,30,38)
• InChIKey: AJGFIHSSLBJYBS-UHFFFAOYSA-N
• XLogP: -5.32
• TPSA: 294.92 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.64
LogP ≤ 5	-5.32
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate?

The IUPAC name of benzyl N-[[6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate (CID 12771509) is benzyl N-[[6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate.

What is the SMILES notation for benzyl N-[[6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate?

The canonical SMILES for benzyl N-[[6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate is NC1CC(N)C(OC2OC(CNC(=O)OCc3ccccc3)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O.

What is the InChIKey of benzyl N-[[6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate?

The InChIKey is AJGFIHSSLBJYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O13/c27-11-6-12(28)23(21(37)22(11)42-24-18(34)15(29)16(32)14(8-31)41-24)43-25-20(36)19(35)17(33)13(40-25)7-30-26(38)39-9-10-4-2-1-3-5-10/h1-5,11-25,31-37H,6-9,27-29H2,(H,30,38).

What are the key properties of benzyl N-[[6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate?

benzyl N-[[6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate has a molecular weight of 618.64 g/mol, XLogP of -5.32, 9 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]carbamate is sourced from PubChem (CID 12771509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).