(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

C16H32N4O9 — CID 118566206

IUPAC(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
SMILESNCC[C@H](O)C(=O)N[C@@H]1CC(N)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2N)C(O)[C@@H]1O
InChIInChI=1S/C16H32N4O9/c17-2-1-7(22)15(27)20-6-3-5(18)14(13(26)10(6)23)29-16-9(19)12(25)11(24)8(4-21)28-16/h5-14,16,21-26H,1-4,17-19H2,(H,20,27)/t5?,6-,7+,8?,9?,10-,11-,12-,13?,14-,16-/m1/s1
InChIKeyJPABIPTXJZGJRR-MNGLYTRPSA-N
MW424.45 g/mol
LogP-6.21
Rot. Bonds7

About (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

(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 (PubChem CID 118566206) has the molecular formula C16H32N4O9 and a molecular weight of 424.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118566206
Molecular FormulaC16H32N4O9
Molecular Weight424.45 g/mol
Exact Mass424.22
IUPAC Name(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
SMILESNCC[C@H](O)C(=O)N[C@@H]1CC(N)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2N)C(O)[C@@H]1O
InChIInChI=1S/C16H32N4O9/c17-2-1-7(22)15(27)20-6-3-5(18)14(13(26)10(6)23)29-16-9(19)12(25)11(24)8(4-21)28-16/h5-14,16,21-26H,1-4,17-19H2,(H,20,27)/t5?,6-,7+,8?,9?,10-,11-,12-,13?,14-,16-/m1/s1
InChIKeyJPABIPTXJZGJRR-MNGLYTRPSA-N
XLogP-6.21
TPSA247.00 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500424.45
LogP ≤ 5-6.21
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Launch Full Analysis

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,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
(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-[(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
4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 13019023
(2S)-4-amino-N-[(1R,2R,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 124835987
(2S)-4-amino-N-[(2S,3S)-5-amino-2-[(5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(5S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 134693982
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide;hydrochloride
CID 66872570
4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-[(4-amino-2-hydroxybutanoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 10604622
4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
CID 163062066

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCC[C@H](O)C(=O)N[C@@H]1CC(N)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2N)C(O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is JPABIPTXJZGJRR-MNGLYTRPSA-N. The full InChI is InChI=1S/C16H32N4O9/c17-2-1-7(22)15(27)20-6-3-5(18)14(13(26)10(6)23)29-16-9(19)12(25)11(24)8(4-21)28-16/h5-14,16,21-26H,1-4,17-19H2,(H,20,27)/t5?,6-,7+,8?,9?,10-,11-,12-,13?,14-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.45 g/mol, XLogP of -6.21, 7 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118566206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).