(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(hydroxymethyl)-3-[2-(2-phenylethylamino)ethoxy]oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide

C37H65N7O14 — CID 16737383

IUPAC(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(hydroxymethyl)-3-[2-(2-phenylethylamino)ethoxy]oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
SMILESNCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)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]2OCCNCCc2ccccc2)[C@H]1O
InChIInChI=1S/C37H65N7O14/c38-10-8-23(47)34(51)44-22-14-21(41)30(56-35-20(40)7-6-19(16-45)53-35)32(27(22)48)58-37-33(52-13-12-43-11-9-18-4-2-1-3-5-18)31(25(17-46)55-37)57-36-26(42)29(50)28(49)24(15-39)54-36/h1-5,19-33,35-37,43,45-50H,6-17,38-42H2,(H,44,51)/t19-,20+,21-,22+,23-,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,35+,36+,37-/m0/s1
InChIKeyGLULCKNILWSVSO-DLICUGEYSA-N
MW831.96 g/mol
LogP-6.08
Rot. Bonds20

About (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(hydroxymethyl)-3-[2-(2-phenylethylamino)ethoxy]oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide

(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(hydroxymethyl)-3-[2-(2-phenylethylamino)ethoxy]oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 16737383) has the molecular formula C37H65N7O14 and a molecular weight of 831.96 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(hydroxymethyl)-3-[2-(2-phenylethylamino)ethoxy]oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

Compound Name(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(hydroxymethyl)-3-[2-(2-phenylethylamino)ethoxy]oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
PubChem CID16737383
Molecular FormulaC37H65N7O14
Molecular Weight831.96 g/mol
Exact Mass831.46
IUPAC Name(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(hydroxymethyl)-3-[2-(2-phenylethylamino)ethoxy]oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
SMILESNCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)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]2OCCNCCc2ccccc2)[C@H]1O
InChIInChI=1S/C37H65N7O14/c38-10-8-23(47)34(51)44-22-14-21(41)30(56-35-20(40)7-6-19(16-45)53-35)32(27(22)48)58-37-33(52-13-12-43-11-9-18-4-2-1-3-5-18)31(25(17-46)55-37)57-36-26(42)29(50)28(49)24(15-39)54-36/h1-5,19-33,35-37,43,45-50H,6-17,38-42H2,(H,44,51)/t19-,20+,21-,22+,23-,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,35+,36+,37-/m0/s1
InChIKeyGLULCKNILWSVSO-DLICUGEYSA-N
XLogP-6.08
TPSA357.22 Ų
H-Bond Donors13
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.96
LogP ≤ 5-6.08
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(hydroxymethyl)-3-[2-(2-phenylethylamino)ethoxy]oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(hydroxymethyl)-3-[2-(2-phenylethylamino)ethoxy]oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?
The IUPAC name of (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(hydroxymethyl)-3-[2-(2-phenylethylamino)ethoxy]oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide (CID 16737383) is (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(hydroxymethyl)-3-[2-(2-phenylethylamino)ethoxy]oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide.
What is the SMILES notation for (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(hydroxymethyl)-3-[2-(2-phenylethylamino)ethoxy]oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?
The canonical SMILES for (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(hydroxymethyl)-3-[2-(2-phenylethylamino)ethoxy]oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide is NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)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]2OCCNCCc2ccccc2)[C@H]1O.
What is the InChIKey of (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(hydroxymethyl)-3-[2-(2-phenylethylamino)ethoxy]oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?
The InChIKey is GLULCKNILWSVSO-DLICUGEYSA-N. The full InChI is InChI=1S/C37H65N7O14/c38-10-8-23(47)34(51)44-22-14-21(41)30(56-35-20(40)7-6-19(16-45)53-35)32(27(22)48)58-37-33(52-13-12-43-11-9-18-4-2-1-3-5-18)31(25(17-46)55-37)57-36-26(42)29(50)28(49)24(15-39)54-36/h1-5,19-33,35-37,43,45-50H,6-17,38-42H2,(H,44,51)/t19-,20+,21-,22+,23-,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,35+,36+,37-/m0/s1.
What are the key properties of (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(hydroxymethyl)-3-[2-(2-phenylethylamino)ethoxy]oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?
(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(hydroxymethyl)-3-[2-(2-phenylethylamino)ethoxy]oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 831.96 g/mol, XLogP of -6.08, 20 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(hydroxymethyl)-3-[2-(2-phenylethylamino)ethoxy]oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 16737383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).