(2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(1-aminocyclopropyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol

C26H49N5O11 — CID 167670239

About (2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(1-aminocyclopropyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol

(2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(1-aminocyclopropyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol (PubChem CID 167670239) has the molecular formula C26H49N5O11 and a molecular weight of 607.70 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(1-aminocyclopropyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(1-aminocyclopropyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol
• PubChem CID: 167670239
• Molecular Formula: C26H49N5O11
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.34
• IUPAC Name: (2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(1-aminocyclopropyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol
• SMILES: C[C@H]1C(O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](C4(N)CC4)CC[C@H]3N)O[C@@H]2CO)O[C@@H](CN)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C26H49N5O11/c1-9-16(33)18(35)13(7-27)37-23(9)41-21-14(8-32)38-25(19(21)36)42-22-17(34)11(29)6-12(30)20(22)40-24-10(28)2-3-15(39-24)26(31)4-5-26/h9-25,32-36H,2-8,27-31H2,1H3/t9-,10-,11-,12+,13+,14-,15+,16-,17+,18-,19-,20-,21-,22-,23?,24-,25+/m1/s1
• InChIKey: LGYCFTMUMWFCTI-HBQURMLISA-N
• XLogP: -5.00
• TPSA: 286.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	-5.00
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(1-aminocyclopropyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol?

The IUPAC name of (2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(1-aminocyclopropyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol (CID 167670239) is (2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(1-aminocyclopropyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol.

What is the SMILES notation for (2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(1-aminocyclopropyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol?

The canonical SMILES for (2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(1-aminocyclopropyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol is C[C@H]1C(O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](C4(N)CC4)CC[C@H]3N)O[C@@H]2CO)O[C@@H](CN)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(1-aminocyclopropyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol?

The InChIKey is LGYCFTMUMWFCTI-HBQURMLISA-N. The full InChI is InChI=1S/C26H49N5O11/c1-9-16(33)18(35)13(7-27)37-23(9)41-21-14(8-32)38-25(19(21)36)42-22-17(34)11(29)6-12(30)20(22)40-24-10(28)2-3-15(39-24)26(31)4-5-26/h9-25,32-36H,2-8,27-31H2,1H3/t9-,10-,11-,12+,13+,14-,15+,16-,17+,18-,19-,20-,21-,22-,23?,24-,25+/m1/s1.

What are the key properties of (2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(1-aminocyclopropyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol?

(2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(1-aminocyclopropyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol has a molecular weight of 607.70 g/mol, XLogP of -5.00, 9 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(1-aminocyclopropyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol is sourced from PubChem (CID 167670239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).