tert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate

C40H48N4O4 — CID 139943663

IUPACtert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate
SMILESCOc1ccc(NC(=O)N(Cc2ccc(-c3ccc(CN(C(=O)OC(C)(C)C)C4CCCCC4)cc3)cc2)Cc2ccc(C)nc2)cc1
InChIInChI=1S/C40H48N4O4/c1-29-11-12-32(25-41-29)27-43(38(45)42-35-21-23-37(47-5)24-22-35)26-30-13-17-33(18-14-30)34-19-15-31(16-20-34)28-44(36-9-7-6-8-10-36)39(46)48-40(2,3)4/h11-25,36H,6-10,26-28H2,1-5H3,(H,42,45)
InChIKeyJDLOPCRSYYBPCT-UHFFFAOYSA-N
MW648.85 g/mol
LogP9.37
Rot. Bonds10

About tert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate

tert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate (PubChem CID 139943663) has the molecular formula C40H48N4O4 and a molecular weight of 648.85 g/mol. Its IUPAC name is tert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate
PubChem CID139943663
Molecular FormulaC40H48N4O4
Molecular Weight648.85 g/mol
Exact Mass648.37
IUPAC Nametert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate
SMILESCOc1ccc(NC(=O)N(Cc2ccc(-c3ccc(CN(C(=O)OC(C)(C)C)C4CCCCC4)cc3)cc2)Cc2ccc(C)nc2)cc1
InChIInChI=1S/C40H48N4O4/c1-29-11-12-32(25-41-29)27-43(38(45)42-35-21-23-37(47-5)24-22-35)26-30-13-17-33(18-14-30)34-19-15-31(16-20-34)28-44(36-9-7-6-8-10-36)39(46)48-40(2,3)4/h11-25,36H,6-10,26-28H2,1-5H3,(H,42,45)
InChIKeyJDLOPCRSYYBPCT-UHFFFAOYSA-N
XLogP9.37
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]urea
CID 139943901
tert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate
CID 139943897
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-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943745
1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 139943903
tert-butyl N-[(4-aminophenyl)methyl]-N-cyclohexylcarbamate
CID 23506980
1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)urea
CID 139943886
1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)urea
CID 30938797
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
cyclohexyl-[[4-[[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]phenyl]methyl]carbamic acid
CID 21084424
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate (CID 139943663) is tert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate is COc1ccc(NC(=O)N(Cc2ccc(-c3ccc(CN(C(=O)OC(C)(C)C)C4CCCCC4)cc3)cc2)Cc2ccc(C)nc2)cc1.
What is the InChIKey of tert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate?
The InChIKey is JDLOPCRSYYBPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O4/c1-29-11-12-32(25-41-29)27-43(38(45)42-35-21-23-37(47-5)24-22-35)26-30-13-17-33(18-14-30)34-19-15-31(16-20-34)28-44(36-9-7-6-8-10-36)39(46)48-40(2,3)4/h11-25,36H,6-10,26-28H2,1-5H3,(H,42,45).
What are the key properties of tert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate?
tert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate has a molecular weight of 648.85 g/mol, XLogP of 9.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 139943663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).