(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide;pentahydrochloride

C36H61Cl5N6O11 — CID 11457289

About (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide;pentahydrochloride

(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide;pentahydrochloride (PubChem CID 11457289) has the molecular formula C36H61Cl5N6O11 and a molecular weight of 931.18 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide;pentahydrochloride.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide;pentahydrochloride
• PubChem CID: 11457289
• Molecular Formula: C36H61Cl5N6O11
• Molecular Weight: 931.18 g/mol
• Exact Mass: 928.28
• IUPAC Name: (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide;pentahydrochloride
• SMILES: C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](NC(=O)[C@@H](O)CCN)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2N)[C@H](O)[C@@H](O)[C@@H]1N.Cl.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C36H56N6O11.5ClH/c1-18-25(40)28(45)29(46)36(50-18)53-33-27(44)22(42-34(47)23(43)12-13-37)14-21(39)30(33)52-35-26(41)32(49-17-20-10-6-3-7-11-20)31(24(15-38)51-35)48-16-19-8-4-2-5-9-19;;;;;/h2-11,18,21-33,35-36,43-46H,12-17,37-41H2,1H3,(H,42,47);5*1H/t18-,21+,22-,23+,24-,25-,26-,27+,28+,29-,30-,31-,32-,33-,35-,36+;;;;;/m1...../s1
• InChIKey: CRHZSPQMKQTITN-DXNHHJBMSA-N
• XLogP: -0.87
• TPSA: 295.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.18
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide;pentahydrochloride?

The IUPAC name of (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide;pentahydrochloride (CID 11457289) is (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide;pentahydrochloride.

What is the SMILES notation for (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide;pentahydrochloride?

The canonical SMILES for (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide;pentahydrochloride is C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](NC(=O)[C@@H](O)CCN)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2N)[C@H](O)[C@@H](O)[C@@H]1N.Cl.Cl.Cl.Cl.Cl.

What is the InChIKey of (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide;pentahydrochloride?

The InChIKey is CRHZSPQMKQTITN-DXNHHJBMSA-N. The full InChI is InChI=1S/C36H56N6O11.5ClH/c1-18-25(40)28(45)29(46)36(50-18)53-33-27(44)22(42-34(47)23(43)12-13-37)14-21(39)30(33)52-35-26(41)32(49-17-20-10-6-3-7-11-20)31(24(15-38)51-35)48-16-19-8-4-2-5-9-19;;;;;/h2-11,18,21-33,35-36,43-46H,12-17,37-41H2,1H3,(H,42,47);5*1H/t18-,21+,22-,23+,24-,25-,26-,27+,28+,29-,30-,31-,32-,33-,35-,36+;;;;;/m1...../s1.

What are the key properties of (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide;pentahydrochloride?

(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide;pentahydrochloride has a molecular weight of 931.18 g/mol, XLogP of -0.87, 15 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide;pentahydrochloride is sourced from PubChem (CID 11457289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).