tert-butyl 2-[6-(2-ethoxy-2-oxoethoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-1,4-diazepan-1-yl]acetate

C27H42N2O7 — CID 71658663

IUPACtert-butyl 2-[6-(2-ethoxy-2-oxoethoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-1,4-diazepan-1-yl]acetate
SMILESCCOC(=O)COC1(c2ccccc2)CN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H42N2O7/c1-8-33-24(32)18-34-27(21-12-10-9-11-13-21)19-28(16-22(30)35-25(2,3)4)14-15-29(20-27)17-23(31)36-26(5,6)7/h9-13H,8,14-20H2,1-7H3
InChIKeyVHDBSJWGEVABHE-UHFFFAOYSA-N
MW506.64 g/mol
LogP2.76
Rot. Bonds9

About tert-butyl 2-[6-(2-ethoxy-2-oxoethoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-1,4-diazepan-1-yl]acetate

tert-butyl 2-[6-(2-ethoxy-2-oxoethoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-1,4-diazepan-1-yl]acetate (PubChem CID 71658663) has the molecular formula C27H42N2O7 and a molecular weight of 506.64 g/mol. Its IUPAC name is tert-butyl 2-[6-(2-ethoxy-2-oxoethoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-(2-ethoxy-2-oxoethoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-1,4-diazepan-1-yl]acetate
PubChem CID71658663
Molecular FormulaC27H42N2O7
Molecular Weight506.64 g/mol
Exact Mass506.30
IUPAC Nametert-butyl 2-[6-(2-ethoxy-2-oxoethoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-1,4-diazepan-1-yl]acetate
SMILESCCOC(=O)COC1(c2ccccc2)CN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H42N2O7/c1-8-33-24(32)18-34-27(21-12-10-9-11-13-21)19-28(16-22(30)35-25(2,3)4)14-15-29(20-27)17-23(31)36-26(5,6)7/h9-13H,8,14-20H2,1-7H3
InChIKeyVHDBSJWGEVABHE-UHFFFAOYSA-N
XLogP2.76
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(2-ethoxy-2-oxoethyl)-6-nitro-6-phenyl-1,4-diazepan-1-yl]acetate
CID 102189054
3-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 107324268
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
ethyl 2-(4-tritylpiperazin-1-yl)acetate
CID 10158732
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 162684955
trisodium;2-[4-(carboxylatomethyl)-10-(4-ethoxy-4-oxobutyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;bromide
CID 69324865
ethyl 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]acetate
CID 6445279
benzyl 12-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]dodecanoate
CID 168792985
tert-butyl 2-(4-carbamoylpiperazin-1-yl)acetate
CID 11195897
tert-butyl 2-[4-(2-aminoethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 24944493

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(2-ethoxy-2-oxoethoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-1,4-diazepan-1-yl]acetate?
The IUPAC name of tert-butyl 2-[6-(2-ethoxy-2-oxoethoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-1,4-diazepan-1-yl]acetate (CID 71658663) is tert-butyl 2-[6-(2-ethoxy-2-oxoethoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-(2-ethoxy-2-oxoethoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-1,4-diazepan-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-(2-ethoxy-2-oxoethoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-1,4-diazepan-1-yl]acetate is CCOC(=O)COC1(c2ccccc2)CN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[6-(2-ethoxy-2-oxoethoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-1,4-diazepan-1-yl]acetate?
The InChIKey is VHDBSJWGEVABHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O7/c1-8-33-24(32)18-34-27(21-12-10-9-11-13-21)19-28(16-22(30)35-25(2,3)4)14-15-29(20-27)17-23(31)36-26(5,6)7/h9-13H,8,14-20H2,1-7H3.
What are the key properties of tert-butyl 2-[6-(2-ethoxy-2-oxoethoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-1,4-diazepan-1-yl]acetate?
tert-butyl 2-[6-(2-ethoxy-2-oxoethoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-1,4-diazepan-1-yl]acetate has a molecular weight of 506.64 g/mol, XLogP of 2.76, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(2-ethoxy-2-oxoethoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 71658663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).