[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;oxiran-2-ylmethyl 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

C76H134N4O25S2 — CID 158125156

IUPAC[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;oxiran-2-ylmethyl 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=CC(=O)NC(C)(C)CC(C)=O.CCC(CC(C)(C)C(=O)OCC(O)CS(=O)CC(O)CO)C(=O)NC(C)(C)CC(C)=O.CCC(CC(C)(C)C(=O)OCC(O)CSCC(O)CO)C(=O)NC(C)(C)CC(C)=O.CCC(CC(C)(C)C(=O)OCC1CO1)C(=O)NC(C)(C)CC(C)=O
InChIInChI=1S/C21H39NO8S.C21H39NO7S.C18H31NO5.C9H15NO2.C7H10O3/c1-7-15(18(27)22-21(5,6)8-14(2)24)9-20(3,4)19(28)30-11-17(26)13-31(29)12-16(25)10-23;1-7-15(18(27)22-21(5,6)8-14(2)24)9-20(3,4)19(28)29-11-17(26)13-30-12-16(25)10-23;1-7-13(15(21)19-18(5,6)8-12(2)20)9-17(3,4)16(22)24-11-14-10-23-14;1-5-8(12)10-9(3,4)6-7(2)11;1-5(2)7(8)10-4-6-3-9-6/h15-17,23,25-26H,7-13H2,1-6H3,(H,22,27);15-17,23,25-26H,7-13H2,1-6H3,(H,22,27);13-14H,7-11H2,1-6H3,(H,19,21);5H,1,6H2,2-4H3,(H,10,12);6H,1,3-4H2,2H3
InChIKeyFSBRBXOJILEYIA-UHFFFAOYSA-N
MW1568.04 g/mol
LogP5.40
Rot. Bonds47

About [3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;oxiran-2-ylmethyl 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;oxiran-2-ylmethyl 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 158125156) has the molecular formula C76H134N4O25S2 and a molecular weight of 1568.04 g/mol. Its IUPAC name is [3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;oxiran-2-ylmethyl 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;oxiran-2-ylmethyl 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID158125156
Molecular FormulaC76H134N4O25S2
Molecular Weight1568.04 g/mol
Exact Mass1566.88
IUPAC Name[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;oxiran-2-ylmethyl 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=CC(=O)NC(C)(C)CC(C)=O.CCC(CC(C)(C)C(=O)OCC(O)CS(=O)CC(O)CO)C(=O)NC(C)(C)CC(C)=O.CCC(CC(C)(C)C(=O)OCC(O)CSCC(O)CO)C(=O)NC(C)(C)CC(C)=O.CCC(CC(C)(C)C(=O)OCC1CO1)C(=O)NC(C)(C)CC(C)=O
InChIInChI=1S/C21H39NO8S.C21H39NO7S.C18H31NO5.C9H15NO2.C7H10O3/c1-7-15(18(27)22-21(5,6)8-14(2)24)9-20(3,4)19(28)30-11-17(26)13-31(29)12-16(25)10-23;1-7-15(18(27)22-21(5,6)8-14(2)24)9-20(3,4)19(28)29-11-17(26)13-30-12-16(25)10-23;1-7-13(15(21)19-18(5,6)8-12(2)20)9-17(3,4)16(22)24-11-14-10-23-14;1-5-8(12)10-9(3,4)6-7(2)11;1-5(2)7(8)10-4-6-3-9-6/h15-17,23,25-26H,7-13H2,1-6H3,(H,22,27);15-17,23,25-26H,7-13H2,1-6H3,(H,22,27);13-14H,7-11H2,1-6H3,(H,19,21);5H,1,6H2,2-4H3,(H,10,12);6H,1,3-4H2,2H3
InChIKeyFSBRBXOJILEYIA-UHFFFAOYSA-N
XLogP5.40
TPSA453.39 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds47
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001568.04
LogP ≤ 55.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;oxiran-2-ylmethyl 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;oxiran-2-ylmethyl 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of [3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;oxiran-2-ylmethyl 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 158125156) is [3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;oxiran-2-ylmethyl 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for [3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;oxiran-2-ylmethyl 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for [3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;oxiran-2-ylmethyl 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.C=CC(=O)NC(C)(C)CC(C)=O.CCC(CC(C)(C)C(=O)OCC(O)CS(=O)CC(O)CO)C(=O)NC(C)(C)CC(C)=O.CCC(CC(C)(C)C(=O)OCC(O)CSCC(O)CO)C(=O)NC(C)(C)CC(C)=O.CCC(CC(C)(C)C(=O)OCC1CO1)C(=O)NC(C)(C)CC(C)=O.
What is the InChIKey of [3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;oxiran-2-ylmethyl 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is FSBRBXOJILEYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO8S.C21H39NO7S.C18H31NO5.C9H15NO2.C7H10O3/c1-7-15(18(27)22-21(5,6)8-14(2)24)9-20(3,4)19(28)30-11-17(26)13-31(29)12-16(25)10-23;1-7-15(18(27)22-21(5,6)8-14(2)24)9-20(3,4)19(28)29-11-17(26)13-30-12-16(25)10-23;1-7-13(15(21)19-18(5,6)8-12(2)20)9-17(3,4)16(22)24-11-14-10-23-14;1-5-8(12)10-9(3,4)6-7(2)11;1-5(2)7(8)10-4-6-3-9-6/h15-17,23,25-26H,7-13H2,1-6H3,(H,22,27);15-17,23,25-26H,7-13H2,1-6H3,(H,22,27);13-14H,7-11H2,1-6H3,(H,19,21);5H,1,6H2,2-4H3,(H,10,12);6H,1,3-4H2,2H3.
What are the key properties of [3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;oxiran-2-ylmethyl 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;oxiran-2-ylmethyl 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 1568.04 g/mol, XLogP of 5.40, 47 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;oxiran-2-ylmethyl 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 158125156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).