methyl 2-[4-[[5-[(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylcarbamoyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetate

C38H59N3O11 — CID 45028432

IUPACmethyl 2-[4-[[5-[(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylcarbamoyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetate
SMILESCCCCCCCCCCCCOC1C(CNC(=O)C2OC3OC(C)(C)OC3C2NC(=O)Nc2ccc(CC(=O)OC)cc2)OC2OC(C)(C)OC21
InChIInChI=1S/C38H59N3O11/c1-7-8-9-10-11-12-13-14-15-16-21-46-29-26(47-35-32(29)50-38(4,5)52-35)23-39-33(43)30-28(31-34(48-30)51-37(2,3)49-31)41-36(44)40-25-19-17-24(18-20-25)22-27(42)45-6/h17-20,26,28-32,34-35H,7-16,21-23H2,1-6H3,(H,39,43)(H2,40,41,44)
InChIKeyLBYFYEXSMVOOJV-UHFFFAOYSA-N
MW733.90 g/mol
LogP5.07
Rot. Bonds19

About methyl 2-[4-[[5-[(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylcarbamoyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetate

methyl 2-[4-[[5-[(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylcarbamoyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetate (PubChem CID 45028432) has the molecular formula C38H59N3O11 and a molecular weight of 733.90 g/mol. Its IUPAC name is methyl 2-[4-[[5-[(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylcarbamoyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[5-[(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylcarbamoyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetate
PubChem CID45028432
Molecular FormulaC38H59N3O11
Molecular Weight733.90 g/mol
Exact Mass733.41
IUPAC Namemethyl 2-[4-[[5-[(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylcarbamoyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetate
SMILESCCCCCCCCCCCCOC1C(CNC(=O)C2OC3OC(C)(C)OC3C2NC(=O)Nc2ccc(CC(=O)OC)cc2)OC2OC(C)(C)OC21
InChIInChI=1S/C38H59N3O11/c1-7-8-9-10-11-12-13-14-15-16-21-46-29-26(47-35-32(29)50-38(4,5)52-35)23-39-33(43)30-28(31-34(48-30)51-37(2,3)49-31)41-36(44)40-25-19-17-24(18-20-25)22-27(42)45-6/h17-20,26,28-32,34-35H,7-16,21-23H2,1-6H3,(H,39,43)(H2,40,41,44)
InChIKeyLBYFYEXSMVOOJV-UHFFFAOYSA-N
XLogP5.07
TPSA161.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.90
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[[5-[(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylcarbamoyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetate with MolForge

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Related Compounds

(1S,2S,6R,8R,9S)-N-(4-heptoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 163052767
2-[4-[[(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetic acid
CID 24876922
methyl 2-[4-[2-[(3aR,5S,6R,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethylcarbamoylamino]phenyl]acetate
CID 24877043
[(E)-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino] N-(4-methoxyphenyl)carbamate
CID 11712920
hexyl-[[6-[6-[[5-[[hexyl(dimethyl)azaniumyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]hexoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-dimethylazanium
CID 122398853
[[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino] N-(4-nitrophenyl)carbamate
CID 87620865
1-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-chlorophenyl)urea
CID 24876809
(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-(2-pentoxyphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124772160
(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-nonoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 95370507
methyl 2-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-pentyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 16664772
CID 98399642
CID 98399642
CID 3625177
CID 3625177

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[5-[(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylcarbamoyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[5-[(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylcarbamoyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetate (CID 45028432) is methyl 2-[4-[[5-[(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylcarbamoyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[5-[(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylcarbamoyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[5-[(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylcarbamoyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetate is CCCCCCCCCCCCOC1C(CNC(=O)C2OC3OC(C)(C)OC3C2NC(=O)Nc2ccc(CC(=O)OC)cc2)OC2OC(C)(C)OC21.
What is the InChIKey of methyl 2-[4-[[5-[(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylcarbamoyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetate?
The InChIKey is LBYFYEXSMVOOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59N3O11/c1-7-8-9-10-11-12-13-14-15-16-21-46-29-26(47-35-32(29)50-38(4,5)52-35)23-39-33(43)30-28(31-34(48-30)51-37(2,3)49-31)41-36(44)40-25-19-17-24(18-20-25)22-27(42)45-6/h17-20,26,28-32,34-35H,7-16,21-23H2,1-6H3,(H,39,43)(H2,40,41,44).
What are the key properties of methyl 2-[4-[[5-[(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylcarbamoyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetate?
methyl 2-[4-[[5-[(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylcarbamoyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetate has a molecular weight of 733.90 g/mol, XLogP of 5.07, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[5-[(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylcarbamoyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetate is sourced from PubChem (CID 45028432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).