(2S)-4-azido-N-[(1R,2R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide

C16H26N10O9 — CID 118566220

IUPAC(2S)-4-azido-N-[(1R,2R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide
SMILES[N-]=[N+]=NCC[C@H](O)C(=O)N[C@@H]1CC(N=[N+]=[N-])[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2N=[N+]=[N-])C(O)[C@@H]1O
InChIInChI=1S/C16H26N10O9/c17-24-20-2-1-7(28)15(33)21-5-3-6(22-25-18)14(13(32)10(5)29)35-16-9(23-26-19)12(31)11(30)8(4-27)34-16/h5-14,16,27-32H,1-4H2,(H,21,33)/t5-,6?,7+,8?,9?,10-,11-,12-,13?,14-,16-/m1/s1
InChIKeyWSORKXNPDVSQKJ-HESKOBQDSA-N
MW502.45 g/mol
LogP-2.16
Rot. Bonds10

About (2S)-4-azido-N-[(1R,2R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide

(2S)-4-azido-N-[(1R,2R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 118566220) has the molecular formula C16H26N10O9 and a molecular weight of 502.45 g/mol. Its IUPAC name is (2S)-4-azido-N-[(1R,2R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

Compound Name(2S)-4-azido-N-[(1R,2R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide
PubChem CID118566220
Molecular FormulaC16H26N10O9
Molecular Weight502.45 g/mol
Exact Mass502.19
IUPAC Name(2S)-4-azido-N-[(1R,2R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide
SMILES[N-]=[N+]=NCC[C@H](O)C(=O)N[C@@H]1CC(N=[N+]=[N-])[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2N=[N+]=[N-])C(O)[C@@H]1O
InChIInChI=1S/C16H26N10O9/c17-24-20-2-1-7(28)15(33)21-5-3-6(22-25-18)14(13(32)10(5)29)35-16-9(23-26-19)12(31)11(30)8(4-27)34-16/h5-14,16,27-32H,1-4H2,(H,21,33)/t5-,6?,7+,8?,9?,10-,11-,12-,13?,14-,16-/m1/s1
InChIKeyWSORKXNPDVSQKJ-HESKOBQDSA-N
XLogP-2.16
TPSA315.22 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500502.45
LogP ≤ 5-2.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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

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Related Compounds

(2S)-4-azido-N-[(1R,3R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide
CID 71017325
tert-butyl N-[(1R,3R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]carbamate
CID 118563874
(3S,4R,6S)-5-azido-6-[(1R,3R,4R)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 126675808
[(3R,6R)-6-[[(2S)-2-acetyloxy-4-azidobutanoyl]amino]-4-azido-3-[(2S,3S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
CID 174137642
(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
(3S,4S,6R)-2-(azidomethyl)-6-[(1R,2R,4R)-4,6-diazido-3-[(3R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 118912260
(3S,4R,6S)-5-azido-6-[(1R,2R,4R)-4,6-diazido-2-[(2S,4R,5R)-4-[(2R,5S,6S)-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 91080595
(2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-azidocyclohexyl]-2-hydroxybutanamide
CID 71173290
(2S,3S,4R,5R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 164843967
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-azido-N-[(1R,2R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide?
The IUPAC name of (2S)-4-azido-N-[(1R,2R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide (CID 118566220) is (2S)-4-azido-N-[(1R,2R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide.
What is the SMILES notation for (2S)-4-azido-N-[(1R,2R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide?
The canonical SMILES for (2S)-4-azido-N-[(1R,2R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide is [N-]=[N+]=NCC[C@H](O)C(=O)N[C@@H]1CC(N=[N+]=[N-])[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2N=[N+]=[N-])C(O)[C@@H]1O.
What is the InChIKey of (2S)-4-azido-N-[(1R,2R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide?
The InChIKey is WSORKXNPDVSQKJ-HESKOBQDSA-N. The full InChI is InChI=1S/C16H26N10O9/c17-24-20-2-1-7(28)15(33)21-5-3-6(22-25-18)14(13(32)10(5)29)35-16-9(23-26-19)12(31)11(30)8(4-27)34-16/h5-14,16,27-32H,1-4H2,(H,21,33)/t5-,6?,7+,8?,9?,10-,11-,12-,13?,14-,16-/m1/s1.
What are the key properties of (2S)-4-azido-N-[(1R,2R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide?
(2S)-4-azido-N-[(1R,2R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 502.45 g/mol, XLogP of -2.16, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-azido-N-[(1R,2R,4R)-5-azido-4-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 118566220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).