[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl]amino]butanoate

C28H35N3O10 — CID 118380469

IUPAC[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl]amino]butanoate
SMILESCC(C)(C)OC(=O)C(NCCCC(=O)OC(C(=O)OC(C)(C)C)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C28H35N3O10/c1-27(2,3)40-25(33)23(18-12-7-9-14-20(18)30(35)36)29-17-11-16-22(32)39-24(26(34)41-28(4,5)6)19-13-8-10-15-21(19)31(37)38/h7-10,12-15,23-24,29H,11,16-17H2,1-6H3
InChIKeyPMNHJEQYKFVNTB-UHFFFAOYSA-N
MW573.60 g/mol
LogP4.88
Rot. Bonds12

About [2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl]amino]butanoate

[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl]amino]butanoate (PubChem CID 118380469) has the molecular formula C28H35N3O10 and a molecular weight of 573.60 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl]amino]butanoate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl]amino]butanoate
PubChem CID118380469
Molecular FormulaC28H35N3O10
Molecular Weight573.60 g/mol
Exact Mass573.23
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl]amino]butanoate
SMILESCC(C)(C)OC(=O)C(NCCCC(=O)OC(C(=O)OC(C)(C)C)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C28H35N3O10/c1-27(2,3)40-25(33)23(18-12-7-9-14-20(18)30(35)36)29-17-11-16-22(32)39-24(26(34)41-28(4,5)6)19-13-8-10-15-21(19)31(37)38/h7-10,12-15,23-24,29H,11,16-17H2,1-6H3
InChIKeyPMNHJEQYKFVNTB-UHFFFAOYSA-N
XLogP4.88
TPSA177.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.60
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl]amino]butanoate with MolForge

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

Launch Full Analysis

Related Compounds

1-O-tert-butyl 6-O-methyl 2-(2-nitrophenyl)-3-oxohexanedioate
CID 42643740
1-(2-nitrophenyl)ethyl 11-aminoundecanoate
CID 67761867
[1-(2-nitrophenyl)-2-oxopropyl] 3-oxobutanoate
CID 174776740
ditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate
CID 175893805
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate
CID 11704252
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
1-(2-nitrophenyl)ethyl N-propylcarbamate
CID 90993453
2-[2-(dimethylamino)ethylamino]-2-(2-nitrophenyl)acetic acid
CID 84748520
tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate
CID 142068924
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14523309
ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate
CID 102091501

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl]amino]butanoate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl]amino]butanoate (CID 118380469) is [2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl]amino]butanoate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl]amino]butanoate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl]amino]butanoate is CC(C)(C)OC(=O)C(NCCCC(=O)OC(C(=O)OC(C)(C)C)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl]amino]butanoate?
The InChIKey is PMNHJEQYKFVNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O10/c1-27(2,3)40-25(33)23(18-12-7-9-14-20(18)30(35)36)29-17-11-16-22(32)39-24(26(34)41-28(4,5)6)19-13-8-10-15-21(19)31(37)38/h7-10,12-15,23-24,29H,11,16-17H2,1-6H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl]amino]butanoate?
[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl]amino]butanoate has a molecular weight of 573.60 g/mol, XLogP of 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl]amino]butanoate is sourced from PubChem (CID 118380469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).