1-[[2-hydroxy-4-[3-[3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate

C29H54N2O16S2 — CID 75586354

IUPAC1-[[2-hydroxy-4-[3-[3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate
SMILESCC(OC(=O)NCC(O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C(O)CNC(=O)OC(C)OC(=O)C(C)C)OC(=O)C(C)C
InChIInChI=1S/C29H54N2O16S2/c1-18(2)24(34)44-20(5)46-26(36)30-14-22(32)28(7,8)16-42-48(38,39)12-11-13-49(40,41)43-17-29(9,10)23(33)15-31-27(37)47-21(6)45-25(35)19(3)4/h18-23,32-33H,11-17H2,1-10H3,(H,30,36)(H,31,37)
InChIKeyOBBRECVMEPRFFK-UHFFFAOYSA-N
MW750.88 g/mol
LogP1.39
Rot. Bonds22

About 1-[[2-hydroxy-4-[3-[3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate

1-[[2-hydroxy-4-[3-[3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate (PubChem CID 75586354) has the molecular formula C29H54N2O16S2 and a molecular weight of 750.88 g/mol. Its IUPAC name is 1-[[2-hydroxy-4-[3-[3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name1-[[2-hydroxy-4-[3-[3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate
PubChem CID75586354
Molecular FormulaC29H54N2O16S2
Molecular Weight750.88 g/mol
Exact Mass750.29
IUPAC Name1-[[2-hydroxy-4-[3-[3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate
SMILESCC(OC(=O)NCC(O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C(O)CNC(=O)OC(C)OC(=O)C(C)C)OC(=O)C(C)C
InChIInChI=1S/C29H54N2O16S2/c1-18(2)24(34)44-20(5)46-26(36)30-14-22(32)28(7,8)16-42-48(38,39)12-11-13-49(40,41)43-17-29(9,10)23(33)15-31-27(37)47-21(6)45-25(35)19(3)4/h18-23,32-33H,11-17H2,1-10H3,(H,30,36)(H,31,37)
InChIKeyOBBRECVMEPRFFK-UHFFFAOYSA-N
XLogP1.39
TPSA256.46 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.88
LogP ≤ 51.39
H-Bond Donors ≤ 54
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'}

Analyze 1-[[2-hydroxy-4-[3-[3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate with MolForge

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Related Compounds

3-[(3R)-3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropane-1-sulfonic acid
CID 88862863
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-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate
CID 88862904
1-(2-methylpropanoyloxy)propyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423219
3-[(3S)-4-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid
CID 50938684
2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 74407749
1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423283
(2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
CID 87295388
3-[(4R)-4-amino-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,4-dimethyl-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2S)-2-(aminomethyl)-3,3-dimethyl-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2S)-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2R)-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropane-1-sulfonic acid
CID 157111464
4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid
CID 123879019
3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid
CID 88862865
[(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87366575

Frequently Asked Questions

What is the IUPAC name of 1-[[2-hydroxy-4-[3-[3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate?
The IUPAC name of 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) is 1-[[2-hydroxy-4-[3-[3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate.
What is the SMILES notation for 1-[[2-hydroxy-4-[3-[3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate?
The canonical SMILES for 1-[[2-hydroxy-4-[3-[3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate is CC(OC(=O)NCC(O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C(O)CNC(=O)OC(C)OC(=O)C(C)C)OC(=O)C(C)C.
What is the InChIKey of 1-[[2-hydroxy-4-[3-[3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate?
The InChIKey is OBBRECVMEPRFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N2O16S2/c1-18(2)24(34)44-20(5)46-26(36)30-14-22(32)28(7,8)16-42-48(38,39)12-11-13-49(40,41)43-17-29(9,10)23(33)15-31-27(37)47-21(6)45-25(35)19(3)4/h18-23,32-33H,11-17H2,1-10H3,(H,30,36)(H,31,37).
What are the key properties of 1-[[2-hydroxy-4-[3-[3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate?
1-[[2-hydroxy-4-[3-[3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate has a molecular weight of 750.88 g/mol, XLogP of 1.39, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-hydroxy-4-[3-[3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 75586354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).