N-[[(3R,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-pent-4-ynoxypropanamide

C22H34N2O11 — CID 171727359

IUPACN-[[(3R,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-pent-4-ynoxypropanamide
SMILESC#CCCCOCCC(=O)NCC1O[C@@H](O[C@@H]2C(CO)O[C@@H]3OC(C)=NC3[C@H]2O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H34N2O11/c1-3-4-5-7-31-8-6-14(26)23-9-12-16(27)18(29)19(30)22(33-12)35-20-13(10-25)34-21-15(17(20)28)24-11(2)32-21/h1,12-13,15-22,25,27-30H,4-10H2,2H3,(H,23,26)/t12?,13?,15?,16-,17+,18-,19?,20+,21-,22-/m0/s1
InChIKeyCHTUPCUWFRKPIA-WXTAHNBASA-N
MW502.52 g/mol
LogP-2.99
Rot. Bonds11

About N-[[(3R,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-pent-4-ynoxypropanamide

N-[[(3R,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-pent-4-ynoxypropanamide (PubChem CID 171727359) has the molecular formula C22H34N2O11 and a molecular weight of 502.52 g/mol. Its IUPAC name is N-[[(3R,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-pent-4-ynoxypropanamide.

Molecular Properties

Compound NameN-[[(3R,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-pent-4-ynoxypropanamide
PubChem CID171727359
Molecular FormulaC22H34N2O11
Molecular Weight502.52 g/mol
Exact Mass502.22
IUPAC NameN-[[(3R,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-pent-4-ynoxypropanamide
SMILESC#CCCCOCCC(=O)NCC1O[C@@H](O[C@@H]2C(CO)O[C@@H]3OC(C)=NC3[C@H]2O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H34N2O11/c1-3-4-5-7-31-8-6-14(26)23-9-12-16(27)18(29)19(30)22(33-12)35-20-13(10-25)34-21-15(17(20)28)24-11(2)32-21/h1,12-13,15-22,25,27-30H,4-10H2,2H3,(H,23,26)/t12?,13?,15?,16-,17+,18-,19?,20+,21-,22-/m0/s1
InChIKeyCHTUPCUWFRKPIA-WXTAHNBASA-N
XLogP-2.99
TPSA188.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 5-2.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[[(3R,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-pent-4-ynoxypropanamide with MolForge

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Related Compounds

(2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-ethyloxane-3,4,5-triol
CID 171749727
(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171749734
(2S,4S,5R)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[[2-(3-azidopropoxy)ethylamino]methyl]oxane-3,4,5-triol
CID 171727391
(2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[2-[3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxymethyl]oxane-3,4,5-triol
CID 176584613
(2S,4S,5R)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[(E)-prop-2-ynoxyiminomethyl]oxane-3,4,5-triol
CID 171727355
(2R,3S,5R)-2-[[(3aR,6S,7aS)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118200058
(2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol
CID 171749748
N-[[(3S,5S,6R)-6-[(1R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide
CID 146810673
(3aR,5R,6S,7R,7aR)-6-[(2S,3S,4S,5S,6R)-6-butyl-3-hydroxy-4,5-dipropyloxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-ol
CID 170056484
N-[[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]but-3-ynamide
CID 159135871
(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6S,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11304157
(3R,6S)-6-[[(3aR,6S)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,4-diol
CID 70886429

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-pent-4-ynoxypropanamide?
The IUPAC name of N-[[(3R,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-pent-4-ynoxypropanamide (CID 171727359) is N-[[(3R,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-pent-4-ynoxypropanamide.
What is the SMILES notation for N-[[(3R,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-pent-4-ynoxypropanamide?
The canonical SMILES for N-[[(3R,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-pent-4-ynoxypropanamide is C#CCCCOCCC(=O)NCC1O[C@@H](O[C@@H]2C(CO)O[C@@H]3OC(C)=NC3[C@H]2O)C(O)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[[(3R,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-pent-4-ynoxypropanamide?
The InChIKey is CHTUPCUWFRKPIA-WXTAHNBASA-N. The full InChI is InChI=1S/C22H34N2O11/c1-3-4-5-7-31-8-6-14(26)23-9-12-16(27)18(29)19(30)22(33-12)35-20-13(10-25)34-21-15(17(20)28)24-11(2)32-21/h1,12-13,15-22,25,27-30H,4-10H2,2H3,(H,23,26)/t12?,13?,15?,16-,17+,18-,19?,20+,21-,22-/m0/s1.
What are the key properties of N-[[(3R,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-pent-4-ynoxypropanamide?
N-[[(3R,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-pent-4-ynoxypropanamide has a molecular weight of 502.52 g/mol, XLogP of -2.99, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-pent-4-ynoxypropanamide is sourced from PubChem (CID 171727359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).