(2S)-2-(dibenzylamino)-2-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde

C26H33NO5 — CID 102121518

IUPAC(2S)-2-(dibenzylamino)-2-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCC1(C)O[C@@H]([C@@H](C=O)N(Cc2ccccc2)Cc2ccccc2)[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C26H33NO5/c1-25(2)29-18-22(30-25)24-23(31-26(3,4)32-24)21(17-28)27(15-19-11-7-5-8-12-19)16-20-13-9-6-10-14-20/h5-14,17,21-24H,15-16,18H2,1-4H3/t21-,22-,23+,24-/m1/s1
InChIKeyNDRZCBQKMYVELK-JLLPCOHGSA-N
MW439.55 g/mol
LogP3.93
Rot. Bonds8

About (2S)-2-(dibenzylamino)-2-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde

(2S)-2-(dibenzylamino)-2-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (PubChem CID 102121518) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is (2S)-2-(dibenzylamino)-2-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.

Molecular Properties

Compound Name(2S)-2-(dibenzylamino)-2-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
PubChem CID102121518
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name(2S)-2-(dibenzylamino)-2-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCC1(C)O[C@@H]([C@@H](C=O)N(Cc2ccccc2)Cc2ccccc2)[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C26H33NO5/c1-25(2)29-18-22(30-25)24-23(31-26(3,4)32-24)21(17-28)27(15-19-11-7-5-8-12-19)16-20-13-9-6-10-14-20/h5-14,17,21-24H,15-16,18H2,1-4H3/t21-,22-,23+,24-/m1/s1
InChIKeyNDRZCBQKMYVELK-JLLPCOHGSA-N
XLogP3.93
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(dibenzylamino)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 10503210
L-2-(1,2:5,6-di-O-isopropylidene-alpha-D-allofuranos-3-yl) dibenzyl-tert-butyle glycinate
CID 10951929
ethyl (2S,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(1S)-1-phenylethyl]amino]-3-hydroxypropanoate
CID 11341259
[(2R)-2-[(4R,5S)-3-benzhydryl-4-formyl-2-oxo-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate
CID 134841601
(2R)-2-[(4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2S,3S)-3-methoxy-2-[(E)-2-phenylethenyl]azetidin-1-yl]acetaldehyde
CID 134922894
(2R)-2-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 135017293
tert-butyl 3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 138973078
tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 138973735
(3R),(2'S)-2'-N-Dibenzylamino-1,2:5,6-diisopropylidene-alpha-D-allofuranos-3-spiro-beta-propiolactone
CID 139055467
ethyl 2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(benzylamino)acetate
CID 146162265
ethyl (2S,3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(dibenzylamino)-3-hydroxypropanoate
CID 59065911
(2S,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(dibenzylamino)-3-hydroxypropanoic acid
CID 69752761

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dibenzylamino)-2-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The IUPAC name of (2S)-2-(dibenzylamino)-2-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (CID 102121518) is (2S)-2-(dibenzylamino)-2-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.
What is the SMILES notation for (2S)-2-(dibenzylamino)-2-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The canonical SMILES for (2S)-2-(dibenzylamino)-2-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is CC1(C)O[C@@H]([C@@H](C=O)N(Cc2ccccc2)Cc2ccccc2)[C@@H]([C@H]2COC(C)(C)O2)O1.
What is the InChIKey of (2S)-2-(dibenzylamino)-2-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The InChIKey is NDRZCBQKMYVELK-JLLPCOHGSA-N. The full InChI is InChI=1S/C26H33NO5/c1-25(2)29-18-22(30-25)24-23(31-26(3,4)32-24)21(17-28)27(15-19-11-7-5-8-12-19)16-20-13-9-6-10-14-20/h5-14,17,21-24H,15-16,18H2,1-4H3/t21-,22-,23+,24-/m1/s1.
What are the key properties of (2S)-2-(dibenzylamino)-2-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
(2S)-2-(dibenzylamino)-2-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde has a molecular weight of 439.55 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dibenzylamino)-2-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is sourced from PubChem (CID 102121518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).