tert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate

C45H50N4O3 — CID 139943897

IUPACtert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-c2ccc(CN(Cc3cccnc3)C(=O)Nc3ccc(Cc4ccccc4)cc3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C45H50N4O3/c1-45(2,3)52-44(51)49(42-14-8-5-9-15-42)33-37-18-24-40(25-19-37)39-22-16-36(17-23-39)31-48(32-38-13-10-28-46-30-38)43(50)47-41-26-20-35(21-27-41)29-34-11-6-4-7-12-34/h4,6-7,10-13,16-28,30,42H,5,8-9,14-15,29,31-33H2,1-3H3,(H,47,50)
InChIKeyDPCREAUPZAXVFU-UHFFFAOYSA-N
MW694.92 g/mol
LogP10.64
Rot. Bonds11

About tert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate

tert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate (PubChem CID 139943897) has the molecular formula C45H50N4O3 and a molecular weight of 694.92 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate
PubChem CID139943897
Molecular FormulaC45H50N4O3
Molecular Weight694.92 g/mol
Exact Mass694.39
IUPAC Nametert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-c2ccc(CN(Cc3cccnc3)C(=O)Nc3ccc(Cc4ccccc4)cc3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C45H50N4O3/c1-45(2,3)52-44(51)49(42-14-8-5-9-15-42)33-37-18-24-40(25-19-37)39-22-16-36(17-23-39)31-48(32-38-13-10-28-46-30-38)43(50)47-41-26-20-35(21-27-41)29-34-11-6-4-7-12-34/h4,6-7,10-13,16-28,30,42H,5,8-9,14-15,29,31-33H2,1-3H3,(H,47,50)
InChIKeyDPCREAUPZAXVFU-UHFFFAOYSA-N
XLogP10.64
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.92
LogP ≤ 510.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate with MolForge

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Related Compounds

tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(furan-2-yl)phenyl]carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139944151
tert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943663
tert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139944148
tert-butyl N-[[4-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate
CID 139943599
tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943697
tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943745
1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 5147202
1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 139943903
1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 139943940
tert-butyl N-[(4-aminophenyl)methyl]-N-cyclohexylcarbamate
CID 23506980
1-[[4-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]methyl]-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 139944013
N-cyclohexyl-4-[4-[[pyridin-3-ylmethyl-[[4-(thiophen-2-ylmethoxy)phenyl]carbamoyl]amino]methyl]phenyl]benzamide
CID 139944121

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate?
The IUPAC name of tert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate (CID 139943897) is tert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate?
The canonical SMILES for tert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate is CC(C)(C)OC(=O)N(Cc1ccc(-c2ccc(CN(Cc3cccnc3)C(=O)Nc3ccc(Cc4ccccc4)cc3)cc2)cc1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate?
The InChIKey is DPCREAUPZAXVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N4O3/c1-45(2,3)52-44(51)49(42-14-8-5-9-15-42)33-37-18-24-40(25-19-37)39-22-16-36(17-23-39)31-48(32-38-13-10-28-46-30-38)43(50)47-41-26-20-35(21-27-41)29-34-11-6-4-7-12-34/h4,6-7,10-13,16-28,30,42H,5,8-9,14-15,29,31-33H2,1-3H3,(H,47,50).
What are the key properties of tert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate?
tert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate has a molecular weight of 694.92 g/mol, XLogP of 10.64, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate is sourced from PubChem (CID 139943897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).