(2S,3R,4R,6R)-6-[4-[(2R,4R,5R,6S)-4-(15N)azanyl-6-methyl-5-prop-2-enoxyoxan-2-yl]oxybutoxy]-2-methyl-3-prop-2-enoxyoxan-4-amine

C22H40N2O6 — CID 11384884

IUPAC(2S,3R,4R,6R)-6-[4-[(2R,4R,5R,6S)-4-(15N)azanyl-6-methyl-5-prop-2-enoxyoxan-2-yl]oxybutoxy]-2-methyl-3-prop-2-enoxyoxan-4-amine
SMILESC=CCO[C@@H]1[C@H]([15NH2])C[C@H](OCCCCO[C@H]2C[C@@H]([15NH2])[C@@H](OCC=C)[C@H](C)O2)O[C@H]1C
InChIInChI=1S/C22H40N2O6/c1-5-9-27-21-15(3)29-19(13-17(21)23)25-11-7-8-12-26-20-14-18(24)22(16(4)30-20)28-10-6-2/h5-6,15-22H,1-2,7-14,23-24H2,3-4H3/t15-,16-,17+,18+,19+,20+,21-,22-/m0/s1/i23+1,24+1
InChIKeyNMFHPSTXCNDWQE-DMYJIHDPSA-N
MW430.56 g/mol
LogP1.87
Rot. Bonds13

About (2S,3R,4R,6R)-6-[4-[(2R,4R,5R,6S)-4-(15N)azanyl-6-methyl-5-prop-2-enoxyoxan-2-yl]oxybutoxy]-2-methyl-3-prop-2-enoxyoxan-4-amine

(2S,3R,4R,6R)-6-[4-[(2R,4R,5R,6S)-4-(15N)azanyl-6-methyl-5-prop-2-enoxyoxan-2-yl]oxybutoxy]-2-methyl-3-prop-2-enoxyoxan-4-amine (PubChem CID 11384884) has the molecular formula C22H40N2O6 and a molecular weight of 430.56 g/mol. Its IUPAC name is (2S,3R,4R,6R)-6-[4-[(2R,4R,5R,6S)-4-(15N)azanyl-6-methyl-5-prop-2-enoxyoxan-2-yl]oxybutoxy]-2-methyl-3-prop-2-enoxyoxan-4-amine.

Molecular Properties

Compound Name(2S,3R,4R,6R)-6-[4-[(2R,4R,5R,6S)-4-(15N)azanyl-6-methyl-5-prop-2-enoxyoxan-2-yl]oxybutoxy]-2-methyl-3-prop-2-enoxyoxan-4-amine
PubChem CID11384884
Molecular FormulaC22H40N2O6
Molecular Weight430.56 g/mol
Exact Mass430.28
IUPAC Name(2S,3R,4R,6R)-6-[4-[(2R,4R,5R,6S)-4-(15N)azanyl-6-methyl-5-prop-2-enoxyoxan-2-yl]oxybutoxy]-2-methyl-3-prop-2-enoxyoxan-4-amine
SMILESC=CCO[C@@H]1[C@H]([15NH2])C[C@H](OCCCCO[C@H]2C[C@@H]([15NH2])[C@@H](OCC=C)[C@H](C)O2)O[C@H]1C
InChIInChI=1S/C22H40N2O6/c1-5-9-27-21-15(3)29-19(13-17(21)23)25-11-7-8-12-26-20-14-18(24)22(16(4)30-20)28-10-6-2/h5-6,15-22H,1-2,7-14,23-24H2,3-4H3/t15-,16-,17+,18+,19+,20+,21-,22-/m0/s1/i23+1,24+1
InChIKeyNMFHPSTXCNDWQE-DMYJIHDPSA-N
XLogP1.87
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,6R)-6-[4-[(2R,4R,5R,6S)-4-(15N)azanyl-6-methyl-5-prop-2-enoxyoxan-2-yl]oxybutoxy]-2-methyl-3-prop-2-enoxyoxan-4-amine with MolForge

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Related Compounds

6,8,9-tris(prop-2-enoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decane
CID 15237962
triethyl-[(2S,3S,4S,6S)-6-heptoxy-2-methyl-3-triethylsilyloxyoxan-4-yl]oxysilane
CID 101239114
[(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate
CID 102214811
(2S)-2-methyl-6-tetradecoxyoxan-3-ol
CID 144591243
5-methoxy-2-methyloxolan-3-amine
CID 163994899
(2R,3R)-5-butoxy-3-ethenyl-2,3-dimethyloxolane
CID 135009088
(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris(prop-2-enoxy)oxan-3-ol
CID 70631256
4,5,6-tributoxy-2-prop-2-enoxycyclohexane-1,3-diol
CID 68575200
2-decoxy-6-methyloxane
CID 160930984
(2R,3S,4S,5R)-2,3,4,6-tetramethyl-5-pentoxyoxane
CID 59926190
(2S,3R,4R,5R,6S)-2-methyl-6-prop-2-enoxyoxane-3,4,5-triol
CID 134936569
(3R)-2-methyl-6-prop-2-enoxyoxane-3,4,5-triol
CID 160723234

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6R)-6-[4-[(2R,4R,5R,6S)-4-(15N)azanyl-6-methyl-5-prop-2-enoxyoxan-2-yl]oxybutoxy]-2-methyl-3-prop-2-enoxyoxan-4-amine?
The IUPAC name of (2S,3R,4R,6R)-6-[4-[(2R,4R,5R,6S)-4-(15N)azanyl-6-methyl-5-prop-2-enoxyoxan-2-yl]oxybutoxy]-2-methyl-3-prop-2-enoxyoxan-4-amine (CID 11384884) is (2S,3R,4R,6R)-6-[4-[(2R,4R,5R,6S)-4-(15N)azanyl-6-methyl-5-prop-2-enoxyoxan-2-yl]oxybutoxy]-2-methyl-3-prop-2-enoxyoxan-4-amine.
What is the SMILES notation for (2S,3R,4R,6R)-6-[4-[(2R,4R,5R,6S)-4-(15N)azanyl-6-methyl-5-prop-2-enoxyoxan-2-yl]oxybutoxy]-2-methyl-3-prop-2-enoxyoxan-4-amine?
The canonical SMILES for (2S,3R,4R,6R)-6-[4-[(2R,4R,5R,6S)-4-(15N)azanyl-6-methyl-5-prop-2-enoxyoxan-2-yl]oxybutoxy]-2-methyl-3-prop-2-enoxyoxan-4-amine is C=CCO[C@@H]1[C@H]([15NH2])C[C@H](OCCCCO[C@H]2C[C@@H]([15NH2])[C@@H](OCC=C)[C@H](C)O2)O[C@H]1C.
What is the InChIKey of (2S,3R,4R,6R)-6-[4-[(2R,4R,5R,6S)-4-(15N)azanyl-6-methyl-5-prop-2-enoxyoxan-2-yl]oxybutoxy]-2-methyl-3-prop-2-enoxyoxan-4-amine?
The InChIKey is NMFHPSTXCNDWQE-DMYJIHDPSA-N. The full InChI is InChI=1S/C22H40N2O6/c1-5-9-27-21-15(3)29-19(13-17(21)23)25-11-7-8-12-26-20-14-18(24)22(16(4)30-20)28-10-6-2/h5-6,15-22H,1-2,7-14,23-24H2,3-4H3/t15-,16-,17+,18+,19+,20+,21-,22-/m0/s1/i23+1,24+1.
What are the key properties of (2S,3R,4R,6R)-6-[4-[(2R,4R,5R,6S)-4-(15N)azanyl-6-methyl-5-prop-2-enoxyoxan-2-yl]oxybutoxy]-2-methyl-3-prop-2-enoxyoxan-4-amine?
(2S,3R,4R,6R)-6-[4-[(2R,4R,5R,6S)-4-(15N)azanyl-6-methyl-5-prop-2-enoxyoxan-2-yl]oxybutoxy]-2-methyl-3-prop-2-enoxyoxan-4-amine has a molecular weight of 430.56 g/mol, XLogP of 1.87, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,6R)-6-[4-[(2R,4R,5R,6S)-4-(15N)azanyl-6-methyl-5-prop-2-enoxyoxan-2-yl]oxybutoxy]-2-methyl-3-prop-2-enoxyoxan-4-amine is sourced from PubChem (CID 11384884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).