2-[(3S)-5-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine

C28H54N8O10 — CID 160588875

About 2-[(3S)-5-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine

2-[(3S)-5-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine (PubChem CID 160588875) has the molecular formula C28H54N8O10 and a molecular weight of 662.79 g/mol. Its IUPAC name is 2-[(3S)-5-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine.

Molecular Properties

• Compound Name: 2-[(3S)-5-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine
• PubChem CID: 160588875
• Molecular Formula: C28H54N8O10
• Molecular Weight: 662.79 g/mol
• Exact Mass: 662.40
• IUPAC Name: 2-[(3S)-5-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine
• SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](CC(=O)[C@@H](O)CCN=C(N)N)C[C@H](N)C(O[C@H]3OC(CNCC(N)CO)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O
• InChI: InChI=1S/C28H54N8O10/c1-28(42)12-43-26(21(41)24(28)34-2)45-22-13(8-19(39)18(38)5-6-36-27(32)33)7-17(31)23(20(22)40)46-25-16(30)4-3-15(44-25)10-35-9-14(29)11-37/h3,13-14,16-18,20-26,34-35,37-38,40-42H,4-12,29-31H2,1-2H3,(H4,32,33,36)/t13-,14?,16+,17-,18-,20+,21+,22-,23?,24+,25+,26+,28-/m0/s1
• InChIKey: KBMXJCLXEPBWQI-KYBBYHEXSA-N
• XLogP: -5.63
• TPSA: 321.66 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.79
LogP ≤ 5	-5.63
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

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-[(3S)-5-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine?

The IUPAC name of 2-[(3S)-5-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine (CID 160588875) is 2-[(3S)-5-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine.

What is the SMILES notation for 2-[(3S)-5-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine?

The canonical SMILES for 2-[(3S)-5-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine is CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](CC(=O)[C@@H](O)CCN=C(N)N)C[C@H](N)C(O[C@H]3OC(CNCC(N)CO)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O.

What is the InChIKey of 2-[(3S)-5-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine?

The InChIKey is KBMXJCLXEPBWQI-KYBBYHEXSA-N. The full InChI is InChI=1S/C28H54N8O10/c1-28(42)12-43-26(21(41)24(28)34-2)45-22-13(8-19(39)18(38)5-6-36-27(32)33)7-17(31)23(20(22)40)46-25-16(30)4-3-15(44-25)10-35-9-14(29)11-37/h3,13-14,16-18,20-26,34-35,37-38,40-42H,4-12,29-31H2,1-2H3,(H4,32,33,36)/t13-,14?,16+,17-,18-,20+,21+,22-,23?,24+,25+,26+,28-/m0/s1.

What are the key properties of 2-[(3S)-5-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine?

2-[(3S)-5-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine has a molecular weight of 662.79 g/mol, XLogP of -5.63, 16 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-5-[(1S,2S,3R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine is sourced from PubChem (CID 160588875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).