2-[[3-(3,3-dimethylbutoxycarbonylamino)-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-(3,3-dimethylbutoxy)-2-oxoethyl]-4-methylphenyl]acetate

C35H50N2O8 — CID 164956363

IUPAC2-[[3-(3,3-dimethylbutoxycarbonylamino)-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-(3,3-dimethylbutoxy)-2-oxoethyl]-4-methylphenyl]acetate
SMILESCc1ccc(CC(=O)OCC(C)OC(=O)Nc2ccc(C)c(NC(=O)OCCC(C)(C)C)c2)cc1CC(=O)OCCC(C)(C)C
InChIInChI=1S/C35H50N2O8/c1-23-10-12-26(18-27(23)20-31(39)42-16-14-34(4,5)6)19-30(38)44-22-25(3)45-33(41)36-28-13-11-24(2)29(21-28)37-32(40)43-17-15-35(7,8)9/h10-13,18,21,25H,14-17,19-20,22H2,1-9H3,(H,36,41)(H,37,40)
InChIKeySPAJJMIEIGQJFZ-UHFFFAOYSA-N
MW626.79 g/mol
LogP7.53
Rot. Bonds13

About 2-[[3-(3,3-dimethylbutoxycarbonylamino)-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-(3,3-dimethylbutoxy)-2-oxoethyl]-4-methylphenyl]acetate

2-[[3-(3,3-dimethylbutoxycarbonylamino)-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-(3,3-dimethylbutoxy)-2-oxoethyl]-4-methylphenyl]acetate (PubChem CID 164956363) has the molecular formula C35H50N2O8 and a molecular weight of 626.79 g/mol. Its IUPAC name is 2-[[3-(3,3-dimethylbutoxycarbonylamino)-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-(3,3-dimethylbutoxy)-2-oxoethyl]-4-methylphenyl]acetate.

Molecular Properties

Compound Name2-[[3-(3,3-dimethylbutoxycarbonylamino)-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-(3,3-dimethylbutoxy)-2-oxoethyl]-4-methylphenyl]acetate
PubChem CID164956363
Molecular FormulaC35H50N2O8
Molecular Weight626.79 g/mol
Exact Mass626.36
IUPAC Name2-[[3-(3,3-dimethylbutoxycarbonylamino)-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-(3,3-dimethylbutoxy)-2-oxoethyl]-4-methylphenyl]acetate
SMILESCc1ccc(CC(=O)OCC(C)OC(=O)Nc2ccc(C)c(NC(=O)OCCC(C)(C)C)c2)cc1CC(=O)OCCC(C)(C)C
InChIInChI=1S/C35H50N2O8/c1-23-10-12-26(18-27(23)20-31(39)42-16-14-34(4,5)6)19-30(38)44-22-25(3)45-33(41)36-28-13-11-24(2)29(21-28)37-32(40)43-17-15-35(7,8)9/h10-13,18,21,25H,14-17,19-20,22H2,1-9H3,(H,36,41)(H,37,40)
InChIKeySPAJJMIEIGQJFZ-UHFFFAOYSA-N
XLogP7.53
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.79
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

bis(2-[[3-[(4-ethylphenyl)carbamoylamino]-4-methylphenyl]carbamoyloxy]propyl 2-[4-methyl-3-(2-oxopropyl)phenyl]acetate);bis(2-[[3-[(4-methoxyphenoxy)carbonylamino]-4-methylphenyl]carbamoyloxy]propyl 2-[4-methyl-3-(2-oxopropyl)phenyl]acetate)
CID 158523163
2-[[2-methyl-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-3-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]phenyl]acetyl]oxypropoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxycarbonylamino]phenyl]carbamoyloxy]ethyl (E)-4-trimethoxysilylbut-2-enoate
CID 157494160
2-[4-[1-[2-[[4-methyl-3-(2-methylpropanoylamino)phenyl]carbamoyloxy]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-[3-(3,3-dimethyl-2-oxobutyl)-4-methylphenyl]acetate
CID 157310369
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate
CID 102261287
[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butyl] N-[2-methyl-5-[[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butoxy]carbonylamino]phenyl]carbamate
CID 154181812
2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
CID 156808117
2-[[5-[2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethoxycarbonylamino]-2-methylphenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 3017840
[(2R)-2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butoxycarbonylamino]phenyl]carbamoyloxy]propyl] 2-methylprop-2-enoate
CID 99710715
2-methylbut-3-enyl N-[5-(but-3-enoxycarbonylamino)-2-methylphenyl]carbamate
CID 59049064
2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate
CID 90222016
2-[2-[2-[5-[2-(2-hydroxyethoxy)ethoxycarbonylamino]-2-methylphenyl]acetyl]oxyethoxy]ethyl 2-(2,5-dimethylphenyl)acetate;2-(2-hydroxyethoxy)ethyl N-(3-amino-4-methylphenyl)carbamate;2-(2-hydroxyethoxy)ethyl 2-[5-[2-(2-hydroxyethoxy)ethoxycarbonylamino]-2-methylphenyl]acetate
CID 167635095
2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate
CID 159322744

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,3-dimethylbutoxycarbonylamino)-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-(3,3-dimethylbutoxy)-2-oxoethyl]-4-methylphenyl]acetate?
The IUPAC name of 2-[[3-(3,3-dimethylbutoxycarbonylamino)-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-(3,3-dimethylbutoxy)-2-oxoethyl]-4-methylphenyl]acetate (CID 164956363) is 2-[[3-(3,3-dimethylbutoxycarbonylamino)-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-(3,3-dimethylbutoxy)-2-oxoethyl]-4-methylphenyl]acetate.
What is the SMILES notation for 2-[[3-(3,3-dimethylbutoxycarbonylamino)-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-(3,3-dimethylbutoxy)-2-oxoethyl]-4-methylphenyl]acetate?
The canonical SMILES for 2-[[3-(3,3-dimethylbutoxycarbonylamino)-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-(3,3-dimethylbutoxy)-2-oxoethyl]-4-methylphenyl]acetate is Cc1ccc(CC(=O)OCC(C)OC(=O)Nc2ccc(C)c(NC(=O)OCCC(C)(C)C)c2)cc1CC(=O)OCCC(C)(C)C.
What is the InChIKey of 2-[[3-(3,3-dimethylbutoxycarbonylamino)-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-(3,3-dimethylbutoxy)-2-oxoethyl]-4-methylphenyl]acetate?
The InChIKey is SPAJJMIEIGQJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O8/c1-23-10-12-26(18-27(23)20-31(39)42-16-14-34(4,5)6)19-30(38)44-22-25(3)45-33(41)36-28-13-11-24(2)29(21-28)37-32(40)43-17-15-35(7,8)9/h10-13,18,21,25H,14-17,19-20,22H2,1-9H3,(H,36,41)(H,37,40).
What are the key properties of 2-[[3-(3,3-dimethylbutoxycarbonylamino)-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-(3,3-dimethylbutoxy)-2-oxoethyl]-4-methylphenyl]acetate?
2-[[3-(3,3-dimethylbutoxycarbonylamino)-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-(3,3-dimethylbutoxy)-2-oxoethyl]-4-methylphenyl]acetate has a molecular weight of 626.79 g/mol, XLogP of 7.53, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,3-dimethylbutoxycarbonylamino)-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-(3,3-dimethylbutoxy)-2-oxoethyl]-4-methylphenyl]acetate is sourced from PubChem (CID 164956363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).