3-O-[3-(4-methoxy-4-oxobutanoyl)oxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl 2-methylpropanedioate

C26H40N2O13S — CID 146598193

IUPAC3-O-[3-(4-methoxy-4-oxobutanoyl)oxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl 2-methylpropanedioate
SMILESCOC(=O)CCSC(=O)CCNC(=O)CCNC(=O)C(OC(=O)CCC(=O)OC)C(C)(C)COC(=O)C(C)C(=O)OC
InChIInChI=1S/C26H40N2O13S/c1-16(24(35)39-6)25(36)40-15-26(2,3)22(41-20(32)8-7-18(30)37-4)23(34)28-12-9-17(29)27-13-10-21(33)42-14-11-19(31)38-5/h16,22H,7-15H2,1-6H3,(H,27,29)(H,28,34)
InChIKeyUKRDWHHUACTDIJ-UHFFFAOYSA-N
MW620.67 g/mol
LogP0.07
Rot. Bonds19

About 3-O-[3-(4-methoxy-4-oxobutanoyl)oxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl 2-methylpropanedioate

3-O-[3-(4-methoxy-4-oxobutanoyl)oxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl 2-methylpropanedioate (PubChem CID 146598193) has the molecular formula C26H40N2O13S and a molecular weight of 620.67 g/mol. Its IUPAC name is 3-O-[3-(4-methoxy-4-oxobutanoyl)oxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl 2-methylpropanedioate.

Molecular Properties

Compound Name3-O-[3-(4-methoxy-4-oxobutanoyl)oxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl 2-methylpropanedioate
PubChem CID146598193
Molecular FormulaC26H40N2O13S
Molecular Weight620.67 g/mol
Exact Mass620.23
IUPAC Name3-O-[3-(4-methoxy-4-oxobutanoyl)oxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl 2-methylpropanedioate
SMILESCOC(=O)CCSC(=O)CCNC(=O)CCNC(=O)C(OC(=O)CCC(=O)OC)C(C)(C)COC(=O)C(C)C(=O)OC
InChIInChI=1S/C26H40N2O13S/c1-16(24(35)39-6)25(36)40-15-26(2,3)22(41-20(32)8-7-18(30)37-4)23(34)28-12-9-17(29)27-13-10-21(33)42-14-11-19(31)38-5/h16,22H,7-15H2,1-6H3,(H,27,29)(H,28,34)
InChIKeyUKRDWHHUACTDIJ-UHFFFAOYSA-N
XLogP0.07
TPSA206.77 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.67
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 3-O-[3-(4-methoxy-4-oxobutanoyl)oxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl 2-methylpropanedioate with MolForge

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Launch Full Analysis

Related Compounds

4-O-[(3R)-3-hydroxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl butanedioate
CID 156904773
methyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate
CID 151349739
[(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate
CID 156904694
[3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] acetate
CID 130382457
[(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate
CID 156904721
[(3R)-4-[(3-amino-3-oxopropyl)amino]-3-butanoyloxy-2,2-dimethyl-4-oxobutyl] butanoate
CID 137356920
[3-acetyloxy-4-[[3-(ethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate
CID 145046697
[3-acetyloxy-4-[[3-(ethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate;ethane
CID 145046696
[3,3-dimethyl-1-oxo-1-[[3-oxo-3-(propylamino)propyl]amino]pentan-2-yl] acetate
CID 145046693
dimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate
CID 156904733
[(3R)-4-[[3-(2-hexanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]phosphinic acid
CID 46937147
4-O-[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxobutan-2-yl] 1-O-methyl (E)-but-2-enedioate
CID 76901565

Frequently Asked Questions

What is the IUPAC name of 3-O-[3-(4-methoxy-4-oxobutanoyl)oxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl 2-methylpropanedioate?
The IUPAC name of 3-O-[3-(4-methoxy-4-oxobutanoyl)oxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl 2-methylpropanedioate (CID 146598193) is 3-O-[3-(4-methoxy-4-oxobutanoyl)oxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl 2-methylpropanedioate.
What is the SMILES notation for 3-O-[3-(4-methoxy-4-oxobutanoyl)oxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl 2-methylpropanedioate?
The canonical SMILES for 3-O-[3-(4-methoxy-4-oxobutanoyl)oxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl 2-methylpropanedioate is COC(=O)CCSC(=O)CCNC(=O)CCNC(=O)C(OC(=O)CCC(=O)OC)C(C)(C)COC(=O)C(C)C(=O)OC.
What is the InChIKey of 3-O-[3-(4-methoxy-4-oxobutanoyl)oxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl 2-methylpropanedioate?
The InChIKey is UKRDWHHUACTDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O13S/c1-16(24(35)39-6)25(36)40-15-26(2,3)22(41-20(32)8-7-18(30)37-4)23(34)28-12-9-17(29)27-13-10-21(33)42-14-11-19(31)38-5/h16,22H,7-15H2,1-6H3,(H,27,29)(H,28,34).
What are the key properties of 3-O-[3-(4-methoxy-4-oxobutanoyl)oxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl 2-methylpropanedioate?
3-O-[3-(4-methoxy-4-oxobutanoyl)oxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl 2-methylpropanedioate has a molecular weight of 620.67 g/mol, XLogP of 0.07, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[3-(4-methoxy-4-oxobutanoyl)oxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl 2-methylpropanedioate is sourced from PubChem (CID 146598193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).