tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(furan-2-yl)phenyl]carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate

C42H46N4O4 — CID 139944151

IUPACtert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(furan-2-yl)phenyl]carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-c2ccc(CN(Cc3cccnc3)C(=O)Nc3ccc(-c4ccco4)cc3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C42H46N4O4/c1-42(2,3)50-41(48)46(38-10-5-4-6-11-38)30-32-15-19-35(20-16-32)34-17-13-31(14-18-34)28-45(29-33-9-7-25-43-27-33)40(47)44-37-23-21-36(22-24-37)39-12-8-26-49-39/h7-9,12-27,38H,4-6,10-11,28-30H2,1-3H3,(H,44,47)
InChIKeyOHDXPPRPEOSMOI-UHFFFAOYSA-N
MW670.85 g/mol
LogP10.31
Rot. Bonds10

About tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(furan-2-yl)phenyl]carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate

tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(furan-2-yl)phenyl]carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate (PubChem CID 139944151) has the molecular formula C42H46N4O4 and a molecular weight of 670.85 g/mol. Its IUPAC name is tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(furan-2-yl)phenyl]carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(furan-2-yl)phenyl]carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
PubChem CID139944151
Molecular FormulaC42H46N4O4
Molecular Weight670.85 g/mol
Exact Mass670.35
IUPAC Nametert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(furan-2-yl)phenyl]carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-c2ccc(CN(Cc3cccnc3)C(=O)Nc3ccc(-c4ccco4)cc3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C42H46N4O4/c1-42(2,3)50-41(48)46(38-10-5-4-6-11-38)30-32-15-19-35(20-16-32)34-17-13-31(14-18-34)28-45(29-33-9-7-25-43-27-33)40(47)44-37-23-21-36(22-24-37)39-12-8-26-49-39/h7-9,12-27,38H,4-6,10-11,28-30H2,1-3H3,(H,44,47)
InChIKeyOHDXPPRPEOSMOI-UHFFFAOYSA-N
XLogP10.31
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.85
LogP ≤ 510.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943663
tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943745
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-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139944148
1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 139943903
1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 5147202
N-cyclohexyl-4-[4-[[pyridin-3-ylmethyl-[[4-(thiophen-2-ylmethoxy)phenyl]carbamoyl]amino]methyl]phenyl]benzamide
CID 139944121
1-cyclopropyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-(pyridin-3-ylmethyl)urea
CID 126785941
N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-[4-(furan-2-yl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 139943868
tert-butyl N-[(4-aminophenyl)methyl]-N-cyclohexylcarbamate
CID 23506980

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(furan-2-yl)phenyl]carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(furan-2-yl)phenyl]carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate (CID 139944151) is tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(furan-2-yl)phenyl]carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(furan-2-yl)phenyl]carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(furan-2-yl)phenyl]carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(-c2ccc(CN(Cc3cccnc3)C(=O)Nc3ccc(-c4ccco4)cc3)cc2)cc1)C1CCCCC1.
What is the InChIKey of tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(furan-2-yl)phenyl]carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate?
The InChIKey is OHDXPPRPEOSMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4O4/c1-42(2,3)50-41(48)46(38-10-5-4-6-11-38)30-32-15-19-35(20-16-32)34-17-13-31(14-18-34)28-45(29-33-9-7-25-43-27-33)40(47)44-37-23-21-36(22-24-37)39-12-8-26-49-39/h7-9,12-27,38H,4-6,10-11,28-30H2,1-3H3,(H,44,47).
What are the key properties of tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(furan-2-yl)phenyl]carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate?
tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(furan-2-yl)phenyl]carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate has a molecular weight of 670.85 g/mol, XLogP of 10.31, 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-(furan-2-yl)phenyl]carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 139944151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).