N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxyethanimidamide

C20H38N6O8 — CID 88890978

About N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxyethanimidamide

N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxyethanimidamide (PubChem CID 88890978) has the molecular formula C20H38N6O8 and a molecular weight of 490.56 g/mol. Its IUPAC name is N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxyethanimidamide.

Molecular Properties

• Compound Name: N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxyethanimidamide
• PubChem CID: 88890978
• Molecular Formula: C20H38N6O8
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.28
• IUPAC Name: N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxyethanimidamide
• SMILES: CN1[C@@H]2C(O)[C@@H](OC3C(O)C(O[C@H]4O[C@H](CN)CCC4N)[C@@H](N)C[C@H]3/N=C(\N)CO)OCC21O
• InChI: InChI=1S/C20H38N6O8/c1-26-17-14(29)19(31-7-20(17,26)30)34-16-11(25-12(24)6-27)4-10(23)15(13(16)28)33-18-9(22)3-2-8(5-21)32-18/h8-11,13-19,27-30H,2-7,21-23H2,1H3,(H2,24,25)/t8-,9?,10-,11+,13?,14?,15?,16?,17+,18+,19+,20?,26?/m0/s1
• InChIKey: ZMOLOYGRKSWDIS-USEDQULSSA-N
• XLogP: -4.92
• TPSA: 237.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	-4.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxyethanimidamide?

The IUPAC name of N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxyethanimidamide (CID 88890978) is N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxyethanimidamide.

What is the SMILES notation for N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxyethanimidamide?

The canonical SMILES for N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxyethanimidamide is CN1[C@@H]2C(O)[C@@H](OC3C(O)C(O[C@H]4O[C@H](CN)CCC4N)[C@@H](N)C[C@H]3/N=C(\N)CO)OCC21O.

What is the InChIKey of N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxyethanimidamide?

The InChIKey is ZMOLOYGRKSWDIS-USEDQULSSA-N. The full InChI is InChI=1S/C20H38N6O8/c1-26-17-14(29)19(31-7-20(17,26)30)34-16-11(25-12(24)6-27)4-10(23)15(13(16)28)33-18-9(22)3-2-8(5-21)32-18/h8-11,13-19,27-30H,2-7,21-23H2,1H3,(H2,24,25)/t8-,9?,10-,11+,13?,14?,15?,16?,17+,18+,19+,20?,26?/m0/s1.

What are the key properties of N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxyethanimidamide?

N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxyethanimidamide has a molecular weight of 490.56 g/mol, XLogP of -4.92, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxyethanimidamide is sourced from PubChem (CID 88890978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).