tert-butyl N-[2-[[4-[3-(dimethylamino)-1-(2-phenylethylcarbamoylamino)propyl]benzoyl]amino]phenyl]carbamate

C32H41N5O4 — CID 68807797

IUPACtert-butyl N-[2-[[4-[3-(dimethylamino)-1-(2-phenylethylcarbamoylamino)propyl]benzoyl]amino]phenyl]carbamate
SMILESCN(C)CCC(NC(=O)NCCc1ccccc1)c1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H41N5O4/c1-32(2,3)41-31(40)36-28-14-10-9-13-27(28)34-29(38)25-17-15-24(16-18-25)26(20-22-37(4)5)35-30(39)33-21-19-23-11-7-6-8-12-23/h6-18,26H,19-22H2,1-5H3,(H,34,38)(H,36,40)(H2,33,35,39)
InChIKeyIEYVYALMFHYQFF-UHFFFAOYSA-N
MW559.71 g/mol
LogP5.82
Rot. Bonds11

About tert-butyl N-[2-[[4-[3-(dimethylamino)-1-(2-phenylethylcarbamoylamino)propyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[3-(dimethylamino)-1-(2-phenylethylcarbamoylamino)propyl]benzoyl]amino]phenyl]carbamate (PubChem CID 68807797) has the molecular formula C32H41N5O4 and a molecular weight of 559.71 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[3-(dimethylamino)-1-(2-phenylethylcarbamoylamino)propyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[3-(dimethylamino)-1-(2-phenylethylcarbamoylamino)propyl]benzoyl]amino]phenyl]carbamate
PubChem CID68807797
Molecular FormulaC32H41N5O4
Molecular Weight559.71 g/mol
Exact Mass559.32
IUPAC Nametert-butyl N-[2-[[4-[3-(dimethylamino)-1-(2-phenylethylcarbamoylamino)propyl]benzoyl]amino]phenyl]carbamate
SMILESCN(C)CCC(NC(=O)NCCc1ccccc1)c1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H41N5O4/c1-32(2,3)41-31(40)36-28-14-10-9-13-27(28)34-29(38)25-17-15-24(16-18-25)26(20-22-37(4)5)35-30(39)33-21-19-23-11-7-6-8-12-23/h6-18,26H,19-22H2,1-5H3,(H,34,38)(H,36,40)(H2,33,35,39)
InChIKeyIEYVYALMFHYQFF-UHFFFAOYSA-N
XLogP5.82
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[[4-[4-(dimethylamino)-1-(2-phenylethylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate
CID 67422457
tert-butyl N-[2-[[5-[3-(dimethylamino)-1-(2-pyridin-4-ylethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 68963555
tert-butyl N-[2-[[4-[4-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutyl]benzoyl]amino]phenyl]carbamate
CID 68808014
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
tert-butyl N-[2-[[4-(1-hydroxypropyl)benzoyl]amino]phenyl]carbamate
CID 20786184
tert-butyl N-[4-[[5-[3-(dimethylamino)-1-(pyridin-4-ylmethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
CID 67054308
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[2-[[4-[4-hydroxy-2-(phenylcarbamoyl)butyl]benzoyl]amino]phenyl]carbamate
CID 58001205
tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(thiophen-3-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 68555285
N-(2-aminophenyl)-4-[3-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]propyl]benzamide
CID 68808140
tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate
CID 71507126

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[3-(dimethylamino)-1-(2-phenylethylcarbamoylamino)propyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[3-(dimethylamino)-1-(2-phenylethylcarbamoylamino)propyl]benzoyl]amino]phenyl]carbamate (CID 68807797) is tert-butyl N-[2-[[4-[3-(dimethylamino)-1-(2-phenylethylcarbamoylamino)propyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[3-(dimethylamino)-1-(2-phenylethylcarbamoylamino)propyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[3-(dimethylamino)-1-(2-phenylethylcarbamoylamino)propyl]benzoyl]amino]phenyl]carbamate is CN(C)CCC(NC(=O)NCCc1ccccc1)c1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[3-(dimethylamino)-1-(2-phenylethylcarbamoylamino)propyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is IEYVYALMFHYQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O4/c1-32(2,3)41-31(40)36-28-14-10-9-13-27(28)34-29(38)25-17-15-24(16-18-25)26(20-22-37(4)5)35-30(39)33-21-19-23-11-7-6-8-12-23/h6-18,26H,19-22H2,1-5H3,(H,34,38)(H,36,40)(H2,33,35,39).
What are the key properties of tert-butyl N-[2-[[4-[3-(dimethylamino)-1-(2-phenylethylcarbamoylamino)propyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[3-(dimethylamino)-1-(2-phenylethylcarbamoylamino)propyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 559.71 g/mol, XLogP of 5.82, 11 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-[3-(dimethylamino)-1-(2-phenylethylcarbamoylamino)propyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 68807797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).