tert-butyl N-[[3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]methyl]-N-methylcarbamate

C23H29FN4O4 — CID 55932685

IUPACtert-butyl N-[[3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(NC(=O)CNC(=O)NCc2ccc(F)cc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H29FN4O4/c1-23(2,3)32-22(31)28(4)15-17-6-5-7-19(12-17)27-20(29)14-26-21(30)25-13-16-8-10-18(24)11-9-16/h5-12H,13-15H2,1-4H3,(H,27,29)(H2,25,26,30)
InChIKeyINBMBKYZWRIEKG-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.63
Rot. Bonds7

About tert-butyl N-[[3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]methyl]-N-methylcarbamate (PubChem CID 55932685) has the molecular formula C23H29FN4O4 and a molecular weight of 444.51 g/mol. Its IUPAC name is tert-butyl N-[[3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]methyl]-N-methylcarbamate
PubChem CID55932685
Molecular FormulaC23H29FN4O4
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC Nametert-butyl N-[[3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(NC(=O)CNC(=O)NCc2ccc(F)cc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H29FN4O4/c1-23(2,3)32-22(31)28(4)15-17-6-5-7-19(12-17)27-20(29)14-26-21(30)25-13-16-8-10-18(24)11-9-16/h5-12H,13-15H2,1-4H3,(H,27,29)(H2,25,26,30)
InChIKeyINBMBKYZWRIEKG-UHFFFAOYSA-N
XLogP3.63
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-methylcarbamate
CID 51134937
tert-butyl N-[[3-[3-(3,4-difluorophenyl)propanoylamino]phenyl]methyl]-N-methylcarbamate
CID 55850433
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-N-methylbenzamide
CID 46585354
tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 60510983
N-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 24605652
tert-butyl N-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]carbamate
CID 103892836
tert-butyl N-[[3-[(2,2-dichlorocyclopropanecarbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 78866397
tert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate
CID 107242997
tert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate
CID 55645999
tert-butyl N-[[3-[(4-benzamidobenzoyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55647395
2-(benzylcarbamoylamino)-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 38260097

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]methyl]-N-methylcarbamate (CID 55932685) is tert-butyl N-[[3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]methyl]-N-methylcarbamate is CN(Cc1cccc(NC(=O)CNC(=O)NCc2ccc(F)cc2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]methyl]-N-methylcarbamate?
The InChIKey is INBMBKYZWRIEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O4/c1-23(2,3)32-22(31)28(4)15-17-6-5-7-19(12-17)27-20(29)14-26-21(30)25-13-16-8-10-18(24)11-9-16/h5-12H,13-15H2,1-4H3,(H,27,29)(H2,25,26,30).
What are the key properties of tert-butyl N-[[3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]methyl]-N-methylcarbamate has a molecular weight of 444.51 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 55932685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).