[2-[[4-[[4-[[1,3-bis[(4-nitrobenzoyl)oxy]-2-[(4-nitrobenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-nitrobenzoyl)oxy-2-[(4-nitrobenzoyl)oxymethyl]propyl] 4-nitrobenzoate

C65H50N10O26 — CID 177418579

IUPAC[2-[[4-[[4-[[1,3-bis[(4-nitrobenzoyl)oxy]-2-[(4-nitrobenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-nitrobenzoyl)oxy-2-[(4-nitrobenzoyl)oxymethyl]propyl] 4-nitrobenzoate
SMILESO=C(Nc1ccc(Cc2ccc(NC(=O)NC(COC(=O)c3ccc([N+](=O)[O-])cc3)(COC(=O)c3ccc([N+](=O)[O-])cc3)COC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1)NC(COC(=O)c1ccc([N+](=O)[O-])cc1)(COC(=O)c1ccc([N+](=O)[O-])cc1)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C65H50N10O26/c76-56(42-5-21-50(22-6-42)70(84)85)96-34-64(35-97-57(77)43-7-23-51(24-8-43)71(86)87,36-98-58(78)44-9-25-52(26-10-44)72(88)89)68-62(82)66-48-17-1-40(2-18-48)33-41-3-19-49(20-4-41)67-63(83)69-65(37-99-59(79)45-11-27-53(28-12-45)73(90)91,38-100-60(80)46-13-29-54(30-14-46)74(92)93)39-101-61(81)47-15-31-55(32-16-47)75(94)95/h1-32H,33-39H2,(H2,66,68,82)(H2,67,69,83)
InChIKeyKNRDRIWHJGPZMQ-UHFFFAOYSA-N
MW1387.16 g/mol
LogP9.59
Rot. Bonds30

About [2-[[4-[[4-[[1,3-bis[(4-nitrobenzoyl)oxy]-2-[(4-nitrobenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-nitrobenzoyl)oxy-2-[(4-nitrobenzoyl)oxymethyl]propyl] 4-nitrobenzoate

[2-[[4-[[4-[[1,3-bis[(4-nitrobenzoyl)oxy]-2-[(4-nitrobenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-nitrobenzoyl)oxy-2-[(4-nitrobenzoyl)oxymethyl]propyl] 4-nitrobenzoate (PubChem CID 177418579) has the molecular formula C65H50N10O26 and a molecular weight of 1387.16 g/mol. Its IUPAC name is [2-[[4-[[4-[[1,3-bis[(4-nitrobenzoyl)oxy]-2-[(4-nitrobenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-nitrobenzoyl)oxy-2-[(4-nitrobenzoyl)oxymethyl]propyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[[4-[[4-[[1,3-bis[(4-nitrobenzoyl)oxy]-2-[(4-nitrobenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-nitrobenzoyl)oxy-2-[(4-nitrobenzoyl)oxymethyl]propyl] 4-nitrobenzoate
PubChem CID177418579
Molecular FormulaC65H50N10O26
Molecular Weight1387.16 g/mol
Exact Mass1386.29
IUPAC Name[2-[[4-[[4-[[1,3-bis[(4-nitrobenzoyl)oxy]-2-[(4-nitrobenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-nitrobenzoyl)oxy-2-[(4-nitrobenzoyl)oxymethyl]propyl] 4-nitrobenzoate
SMILESO=C(Nc1ccc(Cc2ccc(NC(=O)NC(COC(=O)c3ccc([N+](=O)[O-])cc3)(COC(=O)c3ccc([N+](=O)[O-])cc3)COC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1)NC(COC(=O)c1ccc([N+](=O)[O-])cc1)(COC(=O)c1ccc([N+](=O)[O-])cc1)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C65H50N10O26/c76-56(42-5-21-50(22-6-42)70(84)85)96-34-64(35-97-57(77)43-7-23-51(24-8-43)71(86)87,36-98-58(78)44-9-25-52(26-10-44)72(88)89)68-62(82)66-48-17-1-40(2-18-48)33-41-3-19-49(20-4-41)67-63(83)69-65(37-99-59(79)45-11-27-53(28-12-45)73(90)91,38-100-60(80)46-13-29-54(30-14-46)74(92)93)39-101-61(81)47-15-31-55(32-16-47)75(94)95/h1-32H,33-39H2,(H2,66,68,82)(H2,67,69,83)
InChIKeyKNRDRIWHJGPZMQ-UHFFFAOYSA-N
XLogP9.59
TPSA498.90 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001387.16
LogP ≤ 59.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze [2-[[4-[[4-[[1,3-bis[(4-nitrobenzoyl)oxy]-2-[(4-nitrobenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-nitrobenzoyl)oxy-2-[(4-nitrobenzoyl)oxymethyl]propyl] 4-nitrobenzoate 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

[2-[[4-[[4-[[1,3-bis[(4-methoxybenzoyl)oxy]-2-[(4-methoxybenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-methoxybenzoyl)oxy-2-[(4-methoxybenzoyl)oxymethyl]propyl] 4-methoxybenzoate
CID 177412809
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
4-(aminomethyl)-N-(4-nitrophenyl)benzamide
CID 43426870
1-(2-methoxyethoxy)-3-(4-nitrophenyl)urea
CID 112696558
1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea
CID 103916786
2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
CID 61263044
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 5209942
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834702

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[[4-[[1,3-bis[(4-nitrobenzoyl)oxy]-2-[(4-nitrobenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-nitrobenzoyl)oxy-2-[(4-nitrobenzoyl)oxymethyl]propyl] 4-nitrobenzoate?
The IUPAC name of [2-[[4-[[4-[[1,3-bis[(4-nitrobenzoyl)oxy]-2-[(4-nitrobenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-nitrobenzoyl)oxy-2-[(4-nitrobenzoyl)oxymethyl]propyl] 4-nitrobenzoate (CID 177418579) is [2-[[4-[[4-[[1,3-bis[(4-nitrobenzoyl)oxy]-2-[(4-nitrobenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-nitrobenzoyl)oxy-2-[(4-nitrobenzoyl)oxymethyl]propyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[[4-[[4-[[1,3-bis[(4-nitrobenzoyl)oxy]-2-[(4-nitrobenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-nitrobenzoyl)oxy-2-[(4-nitrobenzoyl)oxymethyl]propyl] 4-nitrobenzoate?
The canonical SMILES for [2-[[4-[[4-[[1,3-bis[(4-nitrobenzoyl)oxy]-2-[(4-nitrobenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-nitrobenzoyl)oxy-2-[(4-nitrobenzoyl)oxymethyl]propyl] 4-nitrobenzoate is O=C(Nc1ccc(Cc2ccc(NC(=O)NC(COC(=O)c3ccc([N+](=O)[O-])cc3)(COC(=O)c3ccc([N+](=O)[O-])cc3)COC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1)NC(COC(=O)c1ccc([N+](=O)[O-])cc1)(COC(=O)c1ccc([N+](=O)[O-])cc1)COC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[[4-[[4-[[1,3-bis[(4-nitrobenzoyl)oxy]-2-[(4-nitrobenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-nitrobenzoyl)oxy-2-[(4-nitrobenzoyl)oxymethyl]propyl] 4-nitrobenzoate?
The InChIKey is KNRDRIWHJGPZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H50N10O26/c76-56(42-5-21-50(22-6-42)70(84)85)96-34-64(35-97-57(77)43-7-23-51(24-8-43)71(86)87,36-98-58(78)44-9-25-52(26-10-44)72(88)89)68-62(82)66-48-17-1-40(2-18-48)33-41-3-19-49(20-4-41)67-63(83)69-65(37-99-59(79)45-11-27-53(28-12-45)73(90)91,38-100-60(80)46-13-29-54(30-14-46)74(92)93)39-101-61(81)47-15-31-55(32-16-47)75(94)95/h1-32H,33-39H2,(H2,66,68,82)(H2,67,69,83).
What are the key properties of [2-[[4-[[4-[[1,3-bis[(4-nitrobenzoyl)oxy]-2-[(4-nitrobenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-nitrobenzoyl)oxy-2-[(4-nitrobenzoyl)oxymethyl]propyl] 4-nitrobenzoate?
[2-[[4-[[4-[[1,3-bis[(4-nitrobenzoyl)oxy]-2-[(4-nitrobenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-nitrobenzoyl)oxy-2-[(4-nitrobenzoyl)oxymethyl]propyl] 4-nitrobenzoate has a molecular weight of 1387.16 g/mol, XLogP of 9.59, 30 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[[4-[[1,3-bis[(4-nitrobenzoyl)oxy]-2-[(4-nitrobenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-nitrobenzoyl)oxy-2-[(4-nitrobenzoyl)oxymethyl]propyl] 4-nitrobenzoate is sourced from PubChem (CID 177418579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).