2-[(1S,2S,3R,4R,5S)-5-amino-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-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide

C29H57N7O14 — CID 159198550

IUPAC2-[(1S,2S,3R,4R,5S)-5-amino-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-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide
SMILESNCCN(O)C(=O)C[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CNCCO)CC[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H]1O
InChIInChI=1S/C29H57N7O14/c30-3-5-36(44)18(39)8-12-7-15(33)24(48-27-14(32)2-1-13(45-27)10-35-4-6-37)26(20(12)40)50-29-23(43)25(17(11-38)47-29)49-28-19(34)22(42)21(41)16(9-31)46-28/h12-17,19-29,35,37-38,40-44H,1-11,30-34H2/t12-,13-,14+,15-,16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+,29-/m0/s1
InChIKeyYVTNVMQYCYVGJX-NIIGLDDISA-N
MW727.81 g/mol
LogP-7.36
Rot. Bonds16

About 2-[(1S,2S,3R,4R,5S)-5-amino-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-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide

2-[(1S,2S,3R,4R,5S)-5-amino-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-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide (PubChem CID 159198550) has the molecular formula C29H57N7O14 and a molecular weight of 727.81 g/mol. Its IUPAC name is 2-[(1S,2S,3R,4R,5S)-5-amino-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-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[(1S,2S,3R,4R,5S)-5-amino-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-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide
PubChem CID159198550
Molecular FormulaC29H57N7O14
Molecular Weight727.81 g/mol
Exact Mass727.40
IUPAC Name2-[(1S,2S,3R,4R,5S)-5-amino-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-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide
SMILESNCCN(O)C(=O)C[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CNCCO)CC[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H]1O
InChIInChI=1S/C29H57N7O14/c30-3-5-36(44)18(39)8-12-7-15(33)24(48-27-14(32)2-1-13(45-27)10-35-4-6-37)26(20(12)40)50-29-23(43)25(17(11-38)47-29)49-28-19(34)22(42)21(41)16(9-31)46-28/h12-17,19-29,35,37-38,40-44H,1-11,30-34H2/t12-,13-,14+,15-,16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+,29-/m0/s1
InChIKeyYVTNVMQYCYVGJX-NIIGLDDISA-N
XLogP-7.36
TPSA359.43 Ų
H-Bond Donors13
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.81
LogP ≤ 5-7.36
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(1S,2S,3R,4R,5S)-5-amino-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-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide with MolForge

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Related Compounds

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-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide
CID 159689476
N-[5-amino-3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxypentanamide
CID 91112282
(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3-amino-5-(2-aminoethylsulfonylmethyl)-2-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol
CID 158840685
(3S,4S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-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-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one
CID 159400913
1-[(1S,2S,3R,4R,5S)-5-amino-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-4-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-4-hydroxybutan-2-one
CID 159991812
(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(3,4-dihydroxybutyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol
CID 158471312
(2S,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3S,4S,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2S,3S,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 98106378
(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2S,3S,4R,6S)-4,6-diamino-2-[(2S,3S,4S,5R)-4-[(3S,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 50986323
(2R,3R,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 124762242
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 24871322
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-2-[(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-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 71307092
(3S,4R,6S)-5-amino-2-(aminomethyl)-6-[(1R,3R,4R)-4,6-diamino-2-[(3S,4R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 118213768

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3R,4R,5S)-5-amino-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-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide?
The IUPAC name of 2-[(1S,2S,3R,4R,5S)-5-amino-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-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide (CID 159198550) is 2-[(1S,2S,3R,4R,5S)-5-amino-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-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide.
What is the SMILES notation for 2-[(1S,2S,3R,4R,5S)-5-amino-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-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide?
The canonical SMILES for 2-[(1S,2S,3R,4R,5S)-5-amino-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-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide is NCCN(O)C(=O)C[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CNCCO)CC[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H]1O.
What is the InChIKey of 2-[(1S,2S,3R,4R,5S)-5-amino-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-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide?
The InChIKey is YVTNVMQYCYVGJX-NIIGLDDISA-N. The full InChI is InChI=1S/C29H57N7O14/c30-3-5-36(44)18(39)8-12-7-15(33)24(48-27-14(32)2-1-13(45-27)10-35-4-6-37)26(20(12)40)50-29-23(43)25(17(11-38)47-29)49-28-19(34)22(42)21(41)16(9-31)46-28/h12-17,19-29,35,37-38,40-44H,1-11,30-34H2/t12-,13-,14+,15-,16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+,29-/m0/s1.
What are the key properties of 2-[(1S,2S,3R,4R,5S)-5-amino-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-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide?
2-[(1S,2S,3R,4R,5S)-5-amino-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-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide has a molecular weight of 727.81 g/mol, XLogP of -7.36, 16 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3R,4R,5S)-5-amino-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-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide is sourced from PubChem (CID 159198550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).