tert-butyl N-[2-[[4-[4-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutyl]benzoyl]amino]phenyl]carbamate

C33H42FN5O4 — CID 68808014

IUPACtert-butyl N-[2-[[4-[4-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutyl]benzoyl]amino]phenyl]carbamate
SMILESCN(C)CC(C)(C)CC(NC(=O)Nc1ccc(F)cc1)c1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H42FN5O4/c1-32(2,3)43-31(42)38-27-11-9-8-10-26(27)36-29(40)23-14-12-22(13-15-23)28(20-33(4,5)21-39(6)7)37-30(41)35-25-18-16-24(34)17-19-25/h8-19,28H,20-21H2,1-7H3,(H,36,40)(H,38,42)(H2,35,37,41)
InChIKeyIYBXIRRIWGKYEY-UHFFFAOYSA-N
MW591.73 g/mol
LogP7.27
Rot. Bonds10

About tert-butyl N-[2-[[4-[4-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[4-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutyl]benzoyl]amino]phenyl]carbamate (PubChem CID 68808014) has the molecular formula C33H42FN5O4 and a molecular weight of 591.73 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[4-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[4-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutyl]benzoyl]amino]phenyl]carbamate
PubChem CID68808014
Molecular FormulaC33H42FN5O4
Molecular Weight591.73 g/mol
Exact Mass591.32
IUPAC Nametert-butyl N-[2-[[4-[4-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutyl]benzoyl]amino]phenyl]carbamate
SMILESCN(C)CC(C)(C)CC(NC(=O)Nc1ccc(F)cc1)c1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H42FN5O4/c1-32(2,3)43-31(42)38-27-11-9-8-10-26(27)36-29(40)23-14-12-22(13-15-23)28(20-33(4,5)21-39(6)7)37-30(41)35-25-18-16-24(34)17-19-25/h8-19,28H,20-21H2,1-7H3,(H,36,40)(H,38,42)(H2,35,37,41)
InChIKeyIYBXIRRIWGKYEY-UHFFFAOYSA-N
XLogP7.27
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.73
LogP ≤ 57.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[4-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[4-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutyl]benzoyl]amino]phenyl]carbamate (CID 68808014) is tert-butyl N-[2-[[4-[4-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[4-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[4-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutyl]benzoyl]amino]phenyl]carbamate is CN(C)CC(C)(C)CC(NC(=O)Nc1ccc(F)cc1)c1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[4-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is IYBXIRRIWGKYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN5O4/c1-32(2,3)43-31(42)38-27-11-9-8-10-26(27)36-29(40)23-14-12-22(13-15-23)28(20-33(4,5)21-39(6)7)37-30(41)35-25-18-16-24(34)17-19-25/h8-19,28H,20-21H2,1-7H3,(H,36,40)(H,38,42)(H2,35,37,41).
What are the key properties of tert-butyl N-[2-[[4-[4-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[4-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 591.73 g/mol, XLogP of 7.27, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[4-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 68808014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).