1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate

C29H52O14S4 — CID 88862904

IUPAC1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate
SMILESCC(OC(=O)SCCC(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)CCSC(=O)OC(C)OC(=O)C(C)C)OC(=O)C(C)C
InChIInChI=1S/C29H52O14S4/c1-20(2)24(30)40-22(5)42-26(32)44-14-12-28(7,8)18-38-46(34,35)16-11-17-47(36,37)39-19-29(9,10)13-15-45-27(33)43-23(6)41-25(31)21(3)4/h20-23H,11-19H2,1-10H3
InChIKeyKJYUTJYRWZZXQX-UHFFFAOYSA-N
MW752.99 g/mol
LogP5.73
Rot. Bonds22

About 1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate

1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate (PubChem CID 88862904) has the molecular formula C29H52O14S4 and a molecular weight of 752.99 g/mol. Its IUPAC name is 1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate.

Molecular Properties

Compound Name1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate
PubChem CID88862904
Molecular FormulaC29H52O14S4
Molecular Weight752.99 g/mol
Exact Mass752.22
IUPAC Name1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate
SMILESCC(OC(=O)SCCC(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)CCSC(=O)OC(C)OC(=O)C(C)C)OC(=O)C(C)C
InChIInChI=1S/C29H52O14S4/c1-20(2)24(30)40-22(5)42-26(32)44-14-12-28(7,8)18-38-46(34,35)16-11-17-47(36,37)39-19-29(9,10)13-15-45-27(33)43-23(6)41-25(31)21(3)4/h20-23H,11-19H2,1-10H3
InChIKeyKJYUTJYRWZZXQX-UHFFFAOYSA-N
XLogP5.73
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.99
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate with MolForge

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Related Compounds

ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate
CID 88862901
1-[[2-hydroxy-4-[3-[3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate
CID 75586354
1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate
CID 157352504
(2S)-4-[3-[(3S)-4-amino-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid;(2S)-4-[3-[(3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3,3-dimethylbutanoic acid;bis(2,2-dimethyl-4-sulfanylbutyl) propane-1,3-disulfonate;(2S)-4-[3-[(3S)-3-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoic acid;1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate;S-[4-[3-(2,2-dimethyl-4-propanoylsulfanylbutoxy)sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl] 2-methylpropanethioate;ethyl (2S)-2-(aminomethyl)-4-[3-[(3S)-3-(aminomethyl)-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-[3-[(3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-4-[3-[(3S)-4-ethoxy-2,2-dimethyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoate;ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate
CID 159143779
3-[(3R)-3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropane-1-sulfonic acid
CID 88862863
2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate
CID 87635586
3-[(3S)-4-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid
CID 50938684
(4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride
CID 25216533
1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423283
4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid
CID 123879019
[(1S)-1-[4-[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanylbutanoyloxy]ethyl] 2,2-dimethylpropanoate
CID 159609308
1-(2-methylpropanoyloxy)propyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423219

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate?
The IUPAC name of 1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate (CID 88862904) is 1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate.
What is the SMILES notation for 1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate?
The canonical SMILES for 1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate is CC(OC(=O)SCCC(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)CCSC(=O)OC(C)OC(=O)C(C)C)OC(=O)C(C)C.
What is the InChIKey of 1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate?
The InChIKey is KJYUTJYRWZZXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O14S4/c1-20(2)24(30)40-22(5)42-26(32)44-14-12-28(7,8)18-38-46(34,35)16-11-17-47(36,37)39-19-29(9,10)13-15-45-27(33)43-23(6)41-25(31)21(3)4/h20-23H,11-19H2,1-10H3.
What are the key properties of 1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate?
1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate has a molecular weight of 752.99 g/mol, XLogP of 5.73, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate is sourced from PubChem (CID 88862904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).