2-[(3S)-5-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine

C29H54N8O13 — CID 158400432

About 2-[(3S)-5-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine

2-[(3S)-5-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine (PubChem CID 158400432) has the molecular formula C29H54N8O13 and a molecular weight of 722.79 g/mol. Its IUPAC name is 2-[(3S)-5-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine.

Molecular Properties

• Compound Name: 2-[(3S)-5-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine
• PubChem CID: 158400432
• Molecular Formula: C29H54N8O13
• Molecular Weight: 722.79 g/mol
• Exact Mass: 722.38
• IUPAC Name: 2-[(3S)-5-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine
• SMILES: NCC1=CC[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](CC(=O)[C@@H](O)CCN=C(N)N)C[C@@H]2N)O1
• InChI: InChI=1S/C29H54N8O13/c30-7-11-1-2-12(32)26(45-11)48-23-13(33)5-10(6-15(40)14(39)3-4-37-29(35)36)19(41)25(23)50-28-22(44)24(17(9-38)47-28)49-27-18(34)21(43)20(42)16(8-31)46-27/h1,10,12-14,16-28,38-39,41-44H,2-9,30-34H2,(H4,35,36,37)/t10-,12+,13-,14-,16-,17+,18+,19-,20+,21+,22+,23+,24+,25+,26+,27+,28-/m0/s1
• InChIKey: LCYVMXPPJRYTPY-WLUIPTHLSA-N
• XLogP: -7.44
• TPSA: 388.33 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.79
LogP ≤ 5	-7.44
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

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,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine?

The IUPAC name of 2-[(3S)-5-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine (CID 158400432) is 2-[(3S)-5-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine.

What is the SMILES notation for 2-[(3S)-5-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine?

The canonical SMILES for 2-[(3S)-5-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine is NCC1=CC[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](CC(=O)[C@@H](O)CCN=C(N)N)C[C@@H]2N)O1.

What is the InChIKey of 2-[(3S)-5-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine?

The InChIKey is LCYVMXPPJRYTPY-WLUIPTHLSA-N. The full InChI is InChI=1S/C29H54N8O13/c30-7-11-1-2-12(32)26(45-11)48-23-13(33)5-10(6-15(40)14(39)3-4-37-29(35)36)19(41)25(23)50-28-22(44)24(17(9-38)47-28)49-27-18(34)21(43)20(42)16(8-31)46-27/h1,10,12-14,16-28,38-39,41-44H,2-9,30-34H2,(H4,35,36,37)/t10-,12+,13-,14-,16-,17+,18+,19-,20+,21+,22+,23+,24+,25+,26+,27+,28-/m0/s1.

What are the key properties of 2-[(3S)-5-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine?

2-[(3S)-5-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine has a molecular weight of 722.79 g/mol, XLogP of -7.44, 15 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-5-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxy-4-oxopentyl]guanidine is sourced from PubChem (CID 158400432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).