(2S)-4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide

C22H42N4O12 — CID 126676897

IUPAC(2S)-4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
SMILESCC[C@H]1O[C@@H](OC2C(O)[C@H](NC(=O)[C@@H](O)CCN)CC(N)[C@H]2O[C@H]2OC(CO)[C@@H](O)C(O)C2N)C(O)C1O
InChIInChI=1S/C22H42N4O12/c1-2-10-14(30)17(33)22(35-10)38-19-13(29)8(26-20(34)9(28)3-4-23)5-7(24)18(19)37-21-12(25)16(32)15(31)11(6-27)36-21/h7-19,21-22,27-33H,2-6,23-25H2,1H3,(H,26,34)/t7?,8-,9+,10-,11?,12?,13?,14?,15-,16?,17?,18-,19?,21-,22+/m1/s1
InChIKeyLQCGBBTVNPHNAK-AXRZSIELSA-N
MW554.59 g/mol
LogP-6.33
Rot. Bonds10

About (2S)-4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide

(2S)-4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 126676897) has the molecular formula C22H42N4O12 and a molecular weight of 554.59 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

Compound Name(2S)-4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
PubChem CID126676897
Molecular FormulaC22H42N4O12
Molecular Weight554.59 g/mol
Exact Mass554.28
IUPAC Name(2S)-4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
SMILESCC[C@H]1O[C@@H](OC2C(O)[C@H](NC(=O)[C@@H](O)CCN)CC(N)[C@H]2O[C@H]2OC(CO)[C@@H](O)C(O)C2N)C(O)C1O
InChIInChI=1S/C22H42N4O12/c1-2-10-14(30)17(33)22(35-10)38-19-13(29)8(26-20(34)9(28)3-4-23)5-7(24)18(19)37-21-12(25)16(32)15(31)11(6-27)36-21/h7-19,21-22,27-33H,2-6,23-25H2,1H3,(H,26,34)/t7?,8-,9+,10-,11?,12?,13?,14?,15-,16?,17?,18-,19?,21-,22+/m1/s1
InChIKeyLQCGBBTVNPHNAK-AXRZSIELSA-N
XLogP-6.33
TPSA285.69 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 5-6.33
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze (2S)-4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide with MolForge

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Related Compounds

(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
CID 102093890
4-amino-N-[(2R,3R)-5-amino-4-[(3S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
CID 23305069
(2S)-4-amino-N-[(1R,2R,4R)-5-amino-4-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide
CID 118566206
(2S)-N-[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide
CID 163019546
N-[4-[3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide
CID 163019545
(2R)-4-amino-N-[(1S,4R)-5-amino-4-[(2S,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 139025063
(2S)-4-amino-N-[(1S,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide
CID 156903266
(2S)-4-amino-N-[5-amino-4-[3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
CID 129316149
4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(2S,5R)-5-[(diaminomethylideneamino)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
CID 153047644
(3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-2-[(2S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol;(2S)-N-[(1R,3R,4R)-5-amino-4-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxypentanamide;(3S)-1-[(1S,3R,4R)-5-amino-4-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-3-hydroxyhexan-2-one;methane
CID 161283665
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide;sulfuric acid
CID 171394378
(2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-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]-4-(diaminomethylideneamino)-2-hydroxybutanamide
CID 89137890

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?
The IUPAC name of (2S)-4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide (CID 126676897) is (2S)-4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide.
What is the SMILES notation for (2S)-4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?
The canonical SMILES for (2S)-4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide is CC[C@H]1O[C@@H](OC2C(O)[C@H](NC(=O)[C@@H](O)CCN)CC(N)[C@H]2O[C@H]2OC(CO)[C@@H](O)C(O)C2N)C(O)C1O.
What is the InChIKey of (2S)-4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?
The InChIKey is LQCGBBTVNPHNAK-AXRZSIELSA-N. The full InChI is InChI=1S/C22H42N4O12/c1-2-10-14(30)17(33)22(35-10)38-19-13(29)8(26-20(34)9(28)3-4-23)5-7(24)18(19)37-21-12(25)16(32)15(31)11(6-27)36-21/h7-19,21-22,27-33H,2-6,23-25H2,1H3,(H,26,34)/t7?,8-,9+,10-,11?,12?,13?,14?,15-,16?,17?,18-,19?,21-,22+/m1/s1.
What are the key properties of (2S)-4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?
(2S)-4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 554.59 g/mol, XLogP of -6.33, 10 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 126676897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).