2-[2-[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-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine

C28H54N8O11 — CID 158630486

About 2-[2-[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-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine

2-[2-[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-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine (PubChem CID 158630486) has the molecular formula C28H54N8O11 and a molecular weight of 678.78 g/mol. Its IUPAC name is 2-[2-[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-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-[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-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine
• PubChem CID: 158630486
• Molecular Formula: C28H54N8O11
• Molecular Weight: 678.78 g/mol
• Exact Mass: 678.39
• IUPAC Name: 2-[2-[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-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine
• SMILES: NCCC(O)CN[C@@H]1CC[C@@H](CN)O[C@@H]1OC1[C@@H](N)C[C@@H](CC(=O)C2(O)CC2N=C(N)N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C28H54N8O11/c29-4-3-12(38)9-35-15-2-1-13(8-30)44-25(15)47-24-14(31)5-11(6-18(39)28(43)7-17(28)36-27(33)34)23(22(24)42)46-26-21(41)19(32)20(40)16(10-37)45-26/h11-17,19-26,35,37-38,40-43H,1-10,29-32H2,(H4,33,34,36)/t11-,12?,13-,14-,15+,16+,17?,19-,20+,21+,22+,23-,24?,25+,26+,28?/m0/s1
• InChIKey: NUKCHLCXEJVTMG-RPFJEARTSA-N
• XLogP: -6.90
• TPSA: 355.88 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.78
LogP ≤ 5	-6.90
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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,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-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine?

The IUPAC name of 2-[2-[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-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine (CID 158630486) is 2-[2-[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-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine.

What is the SMILES notation for 2-[2-[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-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine?

The canonical SMILES for 2-[2-[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-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine is NCCC(O)CN[C@@H]1CC[C@@H](CN)O[C@@H]1OC1[C@@H](N)C[C@@H](CC(=O)C2(O)CC2N=C(N)N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H]1O.

What is the InChIKey of 2-[2-[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-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine?

The InChIKey is NUKCHLCXEJVTMG-RPFJEARTSA-N. The full InChI is InChI=1S/C28H54N8O11/c29-4-3-12(38)9-35-15-2-1-13(8-30)44-25(15)47-24-14(31)5-11(6-18(39)28(43)7-17(28)36-27(33)34)23(22(24)42)46-26-21(41)19(32)20(40)16(10-37)45-26/h11-17,19-26,35,37-38,40-43H,1-10,29-32H2,(H4,33,34,36)/t11-,12?,13-,14-,15+,16+,17?,19-,20+,21+,22+,23-,24?,25+,26+,28?/m0/s1.

What are the key properties of 2-[2-[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-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine?

2-[2-[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-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine has a molecular weight of 678.78 g/mol, XLogP of -6.90, 15 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,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-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine is sourced from PubChem (CID 158630486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).