benzyl N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate

C20H32N4O7 — CID 13320679

IUPACbenzyl N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate
SMILESNC1CC(O)C(CNC(=O)OCc2ccccc2)OC1OC1C(N)CC(N)C(O)C1O
InChIInChI=1S/C20H32N4O7/c21-11-6-12(22)18(17(27)16(11)26)31-19-13(23)7-14(25)15(30-19)8-24-20(28)29-9-10-4-2-1-3-5-10/h1-5,11-19,25-27H,6-9,21-23H2,(H,24,28)
InChIKeyPMIWCGXDESAIFN-UHFFFAOYSA-N
MW440.50 g/mol
LogP-2.12
Rot. Bonds6

About benzyl N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate

benzyl N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate (PubChem CID 13320679) has the molecular formula C20H32N4O7 and a molecular weight of 440.50 g/mol. Its IUPAC name is benzyl N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate
PubChem CID13320679
Molecular FormulaC20H32N4O7
Molecular Weight440.50 g/mol
Exact Mass440.23
IUPAC Namebenzyl N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate
SMILESNC1CC(O)C(CNC(=O)OCc2ccccc2)OC1OC1C(N)CC(N)C(O)C1O
InChIInChI=1S/C20H32N4O7/c21-11-6-12(22)18(17(27)16(11)26)31-19-13(23)7-14(25)15(30-19)8-24-20(28)29-9-10-4-2-1-3-5-10/h1-5,11-19,25-27H,6-9,21-23H2,(H,24,28)
InChIKeyPMIWCGXDESAIFN-UHFFFAOYSA-N
XLogP-2.12
TPSA195.54 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 5-2.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate (CID 13320679) is benzyl N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate is NC1CC(O)C(CNC(=O)OCc2ccccc2)OC1OC1C(N)CC(N)C(O)C1O.
What is the InChIKey of benzyl N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate?
The InChIKey is PMIWCGXDESAIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O7/c21-11-6-12(22)18(17(27)16(11)26)31-19-13(23)7-14(25)15(30-19)8-24-20(28)29-9-10-4-2-1-3-5-10/h1-5,11-19,25-27H,6-9,21-23H2,(H,24,28).
What are the key properties of benzyl N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate?
benzyl N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate has a molecular weight of 440.50 g/mol, XLogP of -2.12, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate is sourced from PubChem (CID 13320679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).