2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(3-amino-1-hydroxycyclobutyl)ethanone

C27H51N5O11 — CID 158175442

About 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(3-amino-1-hydroxycyclobutyl)ethanone

2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(3-amino-1-hydroxycyclobutyl)ethanone (PubChem CID 158175442) has the molecular formula C27H51N5O11 and a molecular weight of 621.73 g/mol. Its IUPAC name is 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(3-amino-1-hydroxycyclobutyl)ethanone.

Molecular Properties

• Compound Name: 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(3-amino-1-hydroxycyclobutyl)ethanone
• PubChem CID: 158175442
• Molecular Formula: C27H51N5O11
• Molecular Weight: 621.73 g/mol
• Exact Mass: 621.36
• IUPAC Name: 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(3-amino-1-hydroxycyclobutyl)ethanone
• SMILES: NC1CC(O)(C(=O)C[C@@H]2C[C@H](N)C(O[C@H]3O[C@H](CNCCCO)CC[C@H]3N)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)C1
• InChI: InChI=1S/C27H51N5O11/c28-13-8-27(39,9-13)18(35)7-12-6-16(30)24(43-25-15(29)3-2-14(40-25)10-32-4-1-5-33)22(38)23(12)42-26-21(37)19(31)20(36)17(11-34)41-26/h12-17,19-26,32-34,36-39H,1-11,28-31H2/t12-,13?,14-,15+,16-,17+,19-,20+,21+,22+,23-,24?,25+,26+,27?/m0/s1
• InChIKey: FJLOVHXMIOWEOZ-BBLABLGVSA-N
• XLogP: -5.15
• TPSA: 291.48 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.73
LogP ≤ 5	-5.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(3-amino-1-hydroxycyclobutyl)ethanone?

The IUPAC name of 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(3-amino-1-hydroxycyclobutyl)ethanone (CID 158175442) is 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(3-amino-1-hydroxycyclobutyl)ethanone.

What is the SMILES notation for 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(3-amino-1-hydroxycyclobutyl)ethanone?

The canonical SMILES for 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(3-amino-1-hydroxycyclobutyl)ethanone is NC1CC(O)(C(=O)C[C@@H]2C[C@H](N)C(O[C@H]3O[C@H](CNCCCO)CC[C@H]3N)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)C1.

What is the InChIKey of 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(3-amino-1-hydroxycyclobutyl)ethanone?

The InChIKey is FJLOVHXMIOWEOZ-BBLABLGVSA-N. The full InChI is InChI=1S/C27H51N5O11/c28-13-8-27(39,9-13)18(35)7-12-6-16(30)24(43-25-15(29)3-2-14(40-25)10-32-4-1-5-33)22(38)23(12)42-26-21(37)19(31)20(36)17(11-34)41-26/h12-17,19-26,32-34,36-39H,1-11,28-31H2/t12-,13?,14-,15+,16-,17+,19-,20+,21+,22+,23-,24?,25+,26+,27?/m0/s1.

What are the key properties of 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(3-amino-1-hydroxycyclobutyl)ethanone?

2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(3-amino-1-hydroxycyclobutyl)ethanone has a molecular weight of 621.73 g/mol, XLogP of -5.15, 13 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(3-amino-1-hydroxycyclobutyl)ethanone is sourced from PubChem (CID 158175442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).