2-[2-[2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine

C26H49N7O12 — CID 159121054

About 2-[2-[2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine

2-[2-[2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine (PubChem CID 159121054) has the molecular formula C26H49N7O12 and a molecular weight of 651.71 g/mol. Its IUPAC name is 2-[2-[2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-[2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine
• PubChem CID: 159121054
• Molecular Formula: C26H49N7O12
• Molecular Weight: 651.71 g/mol
• Exact Mass: 651.34
• IUPAC Name: 2-[2-[2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine
• SMILES: NC(N)=NC1CC1(O)C(=O)C[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CNCCO)[C@@H](O)C[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
• InChI: InChI=1S/C26H49N7O12/c27-10-3-9(4-16(37)26(41)6-15(26)33-25(30)31)21(44-24-19(39)17(29)18(38)14(8-35)43-24)20(40)22(10)45-23-11(28)5-12(36)13(42-23)7-32-1-2-34/h9-15,17-24,32,34-36,38-41H,1-8,27-29H2,(H4,30,31,33)/t9-,10-,11+,12-,13+,14+,15?,17-,18+,19+,20+,21-,22+,23+,24+,26?/m0/s1
• InChIKey: TWUGPUVMOSECKF-WBHICKMQSA-N
• XLogP: -7.65
• TPSA: 350.09 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.71
LogP ≤ 5	-7.65
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine?

The IUPAC name of 2-[2-[2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine (CID 159121054) is 2-[2-[2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine.

What is the SMILES notation for 2-[2-[2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine?

The canonical SMILES for 2-[2-[2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine is NC(N)=NC1CC1(O)C(=O)C[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CNCCO)[C@@H](O)C[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.

What is the InChIKey of 2-[2-[2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine?

The InChIKey is TWUGPUVMOSECKF-WBHICKMQSA-N. The full InChI is InChI=1S/C26H49N7O12/c27-10-3-9(4-16(37)26(41)6-15(26)33-25(30)31)21(44-24-19(39)17(29)18(38)14(8-35)43-24)20(40)22(10)45-23-11(28)5-12(36)13(42-23)7-32-1-2-34/h9-15,17-24,32,34-36,38-41H,1-8,27-29H2,(H4,30,31,33)/t9-,10-,11+,12-,13+,14+,15?,17-,18+,19+,20+,21-,22+,23+,24+,26?/m0/s1.

What are the key properties of 2-[2-[2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine?

2-[2-[2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine has a molecular weight of 651.71 g/mol, XLogP of -7.65, 13 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine is sourced from PubChem (CID 159121054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).