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

C33H43N5O4 — CID 67422457

IUPACtert-butyl N-[2-[[4-[4-(dimethylamino)-1-(2-phenylethylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate
SMILESCN(C)CCCC(NC(=O)NCCc1ccccc1)c1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H43N5O4/c1-33(2,3)42-32(41)37-29-15-10-9-14-28(29)35-30(39)26-19-17-25(18-20-26)27(16-11-23-38(4)5)36-31(40)34-22-21-24-12-7-6-8-13-24/h6-10,12-15,17-20,27H,11,16,21-23H2,1-5H3,(H,35,39)(H,37,41)(H2,34,36,40)
InChIKeyIODSTWGRTBKOKX-UHFFFAOYSA-N
MW573.74 g/mol
LogP6.21
Rot. Bonds12

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

tert-butyl N-[2-[[4-[4-(dimethylamino)-1-(2-phenylethylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate (PubChem CID 67422457) has the molecular formula C33H43N5O4 and a molecular weight of 573.74 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[4-(dimethylamino)-1-(2-phenylethylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[4-(dimethylamino)-1-(2-phenylethylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate
PubChem CID67422457
Molecular FormulaC33H43N5O4
Molecular Weight573.74 g/mol
Exact Mass573.33
IUPAC Nametert-butyl N-[2-[[4-[4-(dimethylamino)-1-(2-phenylethylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate
SMILESCN(C)CCCC(NC(=O)NCCc1ccccc1)c1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H43N5O4/c1-33(2,3)42-32(41)37-29-15-10-9-14-28(29)35-30(39)26-19-17-25(18-20-26)27(16-11-23-38(4)5)36-31(40)34-22-21-24-12-7-6-8-13-24/h6-10,12-15,17-20,27H,11,16,21-23H2,1-5H3,(H,35,39)(H,37,41)(H2,34,36,40)
InChIKeyIODSTWGRTBKOKX-UHFFFAOYSA-N
XLogP6.21
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[[4-[3-(dimethylamino)-1-(2-phenylethylcarbamoylamino)propyl]benzoyl]amino]phenyl]carbamate
CID 68807797
tert-butyl N-[2-[[5-[3-(dimethylamino)-1-(2-pyridin-4-ylethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 68963555
N-(2-aminophenyl)-4-[3-hydroxy-1-(2-phenylethylcarbamoylamino)propyl]benzamide
CID 67421828
tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(thiophen-3-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 68555285
tert-butyl N-[2-[[4-[4-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutyl]benzoyl]amino]phenyl]carbamate
CID 68808014
tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 87637634
4-[4-(dimethylamino)-1-[(2-methoxyphenyl)carbamoylamino]butyl]benzoic acid
CID 68806304
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
N-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide
CID 67423457
tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001000

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[4-(dimethylamino)-1-(2-phenylethylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[4-(dimethylamino)-1-(2-phenylethylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate (CID 67422457) is tert-butyl N-[2-[[4-[4-(dimethylamino)-1-(2-phenylethylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[4-(dimethylamino)-1-(2-phenylethylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[4-(dimethylamino)-1-(2-phenylethylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate is CN(C)CCCC(NC(=O)NCCc1ccccc1)c1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[4-(dimethylamino)-1-(2-phenylethylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is IODSTWGRTBKOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O4/c1-33(2,3)42-32(41)37-29-15-10-9-14-28(29)35-30(39)26-19-17-25(18-20-26)27(16-11-23-38(4)5)36-31(40)34-22-21-24-12-7-6-8-13-24/h6-10,12-15,17-20,27H,11,16,21-23H2,1-5H3,(H,35,39)(H,37,41)(H2,34,36,40).
What are the key properties of tert-butyl N-[2-[[4-[4-(dimethylamino)-1-(2-phenylethylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[4-(dimethylamino)-1-(2-phenylethylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 573.74 g/mol, XLogP of 6.21, 12 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-(2-phenylethylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 67422457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).