tert-butyl N-[[3-[5-chloro-2-[2-[2-[(2-fluorophenyl)methylamino]butanoylcarbamoyl]-5-nitrophenyl]phenoxy]phenyl]methyl]carbamate

C36H36ClFN4O7 — CID 139834477

IUPACtert-butyl N-[[3-[5-chloro-2-[2-[2-[(2-fluorophenyl)methylamino]butanoylcarbamoyl]-5-nitrophenyl]phenoxy]phenyl]methyl]carbamate
SMILESCCC(NCc1ccccc1F)C(=O)NC(=O)c1ccc([N+](=O)[O-])cc1-c1ccc(Cl)cc1Oc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C36H36ClFN4O7/c1-5-31(39-21-23-10-6-7-12-30(23)38)34(44)41-33(43)28-16-14-25(42(46)47)19-29(28)27-15-13-24(37)18-32(27)48-26-11-8-9-22(17-26)20-40-35(45)49-36(2,3)4/h6-19,31,39H,5,20-21H2,1-4H3,(H,40,45)(H,41,43,44)
InChIKeyQDZZYAZOBJJFPP-UHFFFAOYSA-N
MW691.16 g/mol
LogP7.70
Rot. Bonds12

About tert-butyl N-[[3-[5-chloro-2-[2-[2-[(2-fluorophenyl)methylamino]butanoylcarbamoyl]-5-nitrophenyl]phenoxy]phenyl]methyl]carbamate

tert-butyl N-[[3-[5-chloro-2-[2-[2-[(2-fluorophenyl)methylamino]butanoylcarbamoyl]-5-nitrophenyl]phenoxy]phenyl]methyl]carbamate (PubChem CID 139834477) has the molecular formula C36H36ClFN4O7 and a molecular weight of 691.16 g/mol. Its IUPAC name is tert-butyl N-[[3-[5-chloro-2-[2-[2-[(2-fluorophenyl)methylamino]butanoylcarbamoyl]-5-nitrophenyl]phenoxy]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[5-chloro-2-[2-[2-[(2-fluorophenyl)methylamino]butanoylcarbamoyl]-5-nitrophenyl]phenoxy]phenyl]methyl]carbamate
PubChem CID139834477
Molecular FormulaC36H36ClFN4O7
Molecular Weight691.16 g/mol
Exact Mass690.23
IUPAC Nametert-butyl N-[[3-[5-chloro-2-[2-[2-[(2-fluorophenyl)methylamino]butanoylcarbamoyl]-5-nitrophenyl]phenoxy]phenyl]methyl]carbamate
SMILESCCC(NCc1ccccc1F)C(=O)NC(=O)c1ccc([N+](=O)[O-])cc1-c1ccc(Cl)cc1Oc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C36H36ClFN4O7/c1-5-31(39-21-23-10-6-7-12-30(23)38)34(44)41-33(43)28-16-14-25(42(46)47)19-29(28)27-15-13-24(37)18-32(27)48-26-11-8-9-22(17-26)20-40-35(45)49-36(2,3)4/h6-19,31,39H,5,20-21H2,1-4H3,(H,40,45)(H,41,43,44)
InChIKeyQDZZYAZOBJJFPP-UHFFFAOYSA-N
XLogP7.70
TPSA148.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.16
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(aminomethyl)phenoxy]-4-chlorophenyl]-N-[2-[(2-fluorophenyl)methylamino]butanoyl]-4-(1,3-thiazol-2-yl)benzamide
CID 139834474
tert-butyl N-[[3-[5-chloro-2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]-5-phenylphenyl]phenoxy]phenyl]methyl]carbamate
CID 139834563
tert-butyl N-[[3-[2-(4-acetamidobenzoyl)-3-chloro-6-[2-[(2-fluorophenyl)methylamino]butanoylamino]phenoxy]phenyl]methyl]carbamate
CID 139834502
ethyl 2-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]acetate
CID 21072930
2-chloro-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide
CID 4827643
ethyl 4-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate
CID 69352784
2-chloro-N-[(2-fluorophenyl)methyl]-5-nitrobenzamide
CID 4794287
tert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate
CID 58020362
tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate
CID 178147602
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate
CID 58104450
tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate
CID 165179916

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[5-chloro-2-[2-[2-[(2-fluorophenyl)methylamino]butanoylcarbamoyl]-5-nitrophenyl]phenoxy]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[5-chloro-2-[2-[2-[(2-fluorophenyl)methylamino]butanoylcarbamoyl]-5-nitrophenyl]phenoxy]phenyl]methyl]carbamate (CID 139834477) is tert-butyl N-[[3-[5-chloro-2-[2-[2-[(2-fluorophenyl)methylamino]butanoylcarbamoyl]-5-nitrophenyl]phenoxy]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[5-chloro-2-[2-[2-[(2-fluorophenyl)methylamino]butanoylcarbamoyl]-5-nitrophenyl]phenoxy]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[5-chloro-2-[2-[2-[(2-fluorophenyl)methylamino]butanoylcarbamoyl]-5-nitrophenyl]phenoxy]phenyl]methyl]carbamate is CCC(NCc1ccccc1F)C(=O)NC(=O)c1ccc([N+](=O)[O-])cc1-c1ccc(Cl)cc1Oc1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-[5-chloro-2-[2-[2-[(2-fluorophenyl)methylamino]butanoylcarbamoyl]-5-nitrophenyl]phenoxy]phenyl]methyl]carbamate?
The InChIKey is QDZZYAZOBJJFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClFN4O7/c1-5-31(39-21-23-10-6-7-12-30(23)38)34(44)41-33(43)28-16-14-25(42(46)47)19-29(28)27-15-13-24(37)18-32(27)48-26-11-8-9-22(17-26)20-40-35(45)49-36(2,3)4/h6-19,31,39H,5,20-21H2,1-4H3,(H,40,45)(H,41,43,44).
What are the key properties of tert-butyl N-[[3-[5-chloro-2-[2-[2-[(2-fluorophenyl)methylamino]butanoylcarbamoyl]-5-nitrophenyl]phenoxy]phenyl]methyl]carbamate?
tert-butyl N-[[3-[5-chloro-2-[2-[2-[(2-fluorophenyl)methylamino]butanoylcarbamoyl]-5-nitrophenyl]phenoxy]phenyl]methyl]carbamate has a molecular weight of 691.16 g/mol, XLogP of 7.70, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[5-chloro-2-[2-[2-[(2-fluorophenyl)methylamino]butanoylcarbamoyl]-5-nitrophenyl]phenoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 139834477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).