3-amino-N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(3-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboximidamide

C28H54N6O9 — CID 89424851

IUPAC3-amino-N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(3-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboximidamide
SMILESCC(CO)CNC[C@@H]1CCC(N)[C@@H](OC2C(O)C(O[C@H]3OCC(C)(O)[C@H](C)C3O)[C@H](/N=C(\N)C3(O)CC(N)C3)C[C@@H]2N)O1
InChIInChI=1S/C28H54N6O9/c1-13(11-35)9-33-10-16-4-5-17(30)24(41-16)42-22-18(31)6-19(34-26(32)28(39)7-15(29)8-28)23(21(22)37)43-25-20(36)14(2)27(3,38)12-40-25/h13-25,33,35-39H,4-12,29-31H2,1-3H3,(H2,32,34)/t13?,14-,15?,16+,17?,18+,19-,20?,21?,22?,23?,24-,25-,27?,28?/m1/s1
InChIKeyWRFPVGHDQRDBGR-ZJYFDWJUSA-N
MW618.77 g/mol
LogP-3.42
Rot. Bonds11

About 3-amino-N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(3-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboximidamide

3-amino-N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(3-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboximidamide (PubChem CID 89424851) has the molecular formula C28H54N6O9 and a molecular weight of 618.77 g/mol. Its IUPAC name is 3-amino-N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(3-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboximidamide.

Molecular Properties

Compound Name3-amino-N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(3-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboximidamide
PubChem CID89424851
Molecular FormulaC28H54N6O9
Molecular Weight618.77 g/mol
Exact Mass618.40
IUPAC Name3-amino-N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(3-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboximidamide
SMILESCC(CO)CNC[C@@H]1CCC(N)[C@@H](OC2C(O)C(O[C@H]3OCC(C)(O)[C@H](C)C3O)[C@H](/N=C(\N)C3(O)CC(N)C3)C[C@@H]2N)O1
InChIInChI=1S/C28H54N6O9/c1-13(11-35)9-33-10-16-4-5-17(30)24(41-16)42-22-18(31)6-19(34-26(32)28(39)7-15(29)8-28)23(21(22)37)43-25-20(36)14(2)27(3,38)12-40-25/h13-25,33,35-39H,4-12,29-31H2,1-3H3,(H2,32,34)/t13?,14-,15?,16+,17?,18+,19-,20?,21?,22?,23?,24-,25-,27?,28?/m1/s1
InChIKeyWRFPVGHDQRDBGR-ZJYFDWJUSA-N
XLogP-3.42
TPSA266.54 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 5-3.42
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-amino-N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(3-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(3-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboximidamide?
The IUPAC name of 3-amino-N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(3-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboximidamide (CID 89424851) is 3-amino-N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(3-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboximidamide.
What is the SMILES notation for 3-amino-N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(3-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboximidamide?
The canonical SMILES for 3-amino-N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(3-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboximidamide is CC(CO)CNC[C@@H]1CCC(N)[C@@H](OC2C(O)C(O[C@H]3OCC(C)(O)[C@H](C)C3O)[C@H](/N=C(\N)C3(O)CC(N)C3)C[C@@H]2N)O1.
What is the InChIKey of 3-amino-N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(3-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboximidamide?
The InChIKey is WRFPVGHDQRDBGR-ZJYFDWJUSA-N. The full InChI is InChI=1S/C28H54N6O9/c1-13(11-35)9-33-10-16-4-5-17(30)24(41-16)42-22-18(31)6-19(34-26(32)28(39)7-15(29)8-28)23(21(22)37)43-25-20(36)14(2)27(3,38)12-40-25/h13-25,33,35-39H,4-12,29-31H2,1-3H3,(H2,32,34)/t13?,14-,15?,16+,17?,18+,19-,20?,21?,22?,23?,24-,25-,27?,28?/m1/s1.
What are the key properties of 3-amino-N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(3-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboximidamide?
3-amino-N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(3-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboximidamide has a molecular weight of 618.77 g/mol, XLogP of -3.42, 11 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N'-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(3-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboximidamide is sourced from PubChem (CID 89424851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).