phenyl N-[3-methyl-5-[[4-[4-[[3-methyl-5-(phenoxycarbonylamino)phenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]phenyl]carbamate

C42H36N6O8S — CID 171042586

IUPACphenyl N-[3-methyl-5-[[4-[4-[[3-methyl-5-(phenoxycarbonylamino)phenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]phenyl]carbamate
SMILESCc1cc(NC(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)Nc4cc(C)cc(NC(=O)Oc5ccccc5)c4)cc3)cc2)cc(NC(=O)Oc2ccccc2)c1
InChIInChI=1S/C42H36N6O8S/c1-27-21-31(25-33(23-27)47-41(51)55-35-9-5-3-6-10-35)45-39(49)43-29-13-17-37(18-14-29)57(53,54)38-19-15-30(16-20-38)44-40(50)46-32-22-28(2)24-34(26-32)48-42(52)56-36-11-7-4-8-12-36/h3-26H,1-2H3,(H,47,51)(H,48,52)(H2,43,45,49)(H2,44,46,50)
InChIKeyLOVRRBZAGZSLOL-UHFFFAOYSA-N
MW784.85 g/mol
LogP9.65
Rot. Bonds10

About phenyl N-[3-methyl-5-[[4-[4-[[3-methyl-5-(phenoxycarbonylamino)phenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]phenyl]carbamate

phenyl N-[3-methyl-5-[[4-[4-[[3-methyl-5-(phenoxycarbonylamino)phenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]phenyl]carbamate (PubChem CID 171042586) has the molecular formula C42H36N6O8S and a molecular weight of 784.85 g/mol. Its IUPAC name is phenyl N-[3-methyl-5-[[4-[4-[[3-methyl-5-(phenoxycarbonylamino)phenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[3-methyl-5-[[4-[4-[[3-methyl-5-(phenoxycarbonylamino)phenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]phenyl]carbamate
PubChem CID171042586
Molecular FormulaC42H36N6O8S
Molecular Weight784.85 g/mol
Exact Mass784.23
IUPAC Namephenyl N-[3-methyl-5-[[4-[4-[[3-methyl-5-(phenoxycarbonylamino)phenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]phenyl]carbamate
SMILESCc1cc(NC(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)Nc4cc(C)cc(NC(=O)Oc5ccccc5)c4)cc3)cc2)cc(NC(=O)Oc2ccccc2)c1
InChIInChI=1S/C42H36N6O8S/c1-27-21-31(25-33(23-27)47-41(51)55-35-9-5-3-6-10-35)45-39(49)43-29-13-17-37(18-14-29)57(53,54)38-19-15-30(16-20-38)44-40(50)46-32-22-28(2)24-34(26-32)48-42(52)56-36-11-7-4-8-12-36/h3-26H,1-2H3,(H,47,51)(H,48,52)(H2,43,45,49)(H2,44,46,50)
InChIKeyLOVRRBZAGZSLOL-UHFFFAOYSA-N
XLogP9.65
TPSA193.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.85
LogP ≤ 59.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[4-[(4-methylphenyl)carbamoyloxy]phenyl]sulfonylphenyl] N-(4-methylphenyl)carbamate
CID 5112420
phenyl N-[5-[[4-[4-[[3,3-dimethyl-5-(phenoxycarbonylamino)cyclohepta-1,4,6-trien-1-yl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]-3,3-dimethylcyclohepta-1,4,6-trien-1-yl]carbamate
CID 154949051
phenyl N-[4-(2,4-dichlorophenyl)sulfonylphenyl]carbamate
CID 142402098
[3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate
CID 142536490
ethane;phenyl N-(4-bromo-3-methylphenyl)carbamate
CID 178164704
bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659667
phenyl N-(4-iodophenyl)carbamate
CID 73442286
(4-acetamidophenyl) N-phenylcarbamate
CID 58706000
phenyl N-(2-tert-butyl-6-methyl-4-pyridinyl)carbamate
CID 169322759
[3-(methylcarbamoylamino)phenyl] N-(4-methylphenyl)carbamate
CID 134123027
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
phenyl N-(3-methyl-4-phenoxyphenyl)carbamate
CID 139442804

Frequently Asked Questions

What is the IUPAC name of phenyl N-[3-methyl-5-[[4-[4-[[3-methyl-5-(phenoxycarbonylamino)phenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]phenyl]carbamate?
The IUPAC name of phenyl N-[3-methyl-5-[[4-[4-[[3-methyl-5-(phenoxycarbonylamino)phenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]phenyl]carbamate (CID 171042586) is phenyl N-[3-methyl-5-[[4-[4-[[3-methyl-5-(phenoxycarbonylamino)phenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]phenyl]carbamate.
What is the SMILES notation for phenyl N-[3-methyl-5-[[4-[4-[[3-methyl-5-(phenoxycarbonylamino)phenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]phenyl]carbamate?
The canonical SMILES for phenyl N-[3-methyl-5-[[4-[4-[[3-methyl-5-(phenoxycarbonylamino)phenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]phenyl]carbamate is Cc1cc(NC(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)Nc4cc(C)cc(NC(=O)Oc5ccccc5)c4)cc3)cc2)cc(NC(=O)Oc2ccccc2)c1.
What is the InChIKey of phenyl N-[3-methyl-5-[[4-[4-[[3-methyl-5-(phenoxycarbonylamino)phenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]phenyl]carbamate?
The InChIKey is LOVRRBZAGZSLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N6O8S/c1-27-21-31(25-33(23-27)47-41(51)55-35-9-5-3-6-10-35)45-39(49)43-29-13-17-37(18-14-29)57(53,54)38-19-15-30(16-20-38)44-40(50)46-32-22-28(2)24-34(26-32)48-42(52)56-36-11-7-4-8-12-36/h3-26H,1-2H3,(H,47,51)(H,48,52)(H2,43,45,49)(H2,44,46,50).
What are the key properties of phenyl N-[3-methyl-5-[[4-[4-[[3-methyl-5-(phenoxycarbonylamino)phenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]phenyl]carbamate?
phenyl N-[3-methyl-5-[[4-[4-[[3-methyl-5-(phenoxycarbonylamino)phenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]phenyl]carbamate has a molecular weight of 784.85 g/mol, XLogP of 9.65, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[3-methyl-5-[[4-[4-[[3-methyl-5-(phenoxycarbonylamino)phenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]phenyl]carbamate is sourced from PubChem (CID 171042586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).