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

C46H44N6O8S — CID 154949051

IUPACphenyl 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
SMILESCC1(C)C=C(NC(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)NC4=CC(C)(C)C=C(NC(=O)Oc5ccccc5)C=C4)cc3)cc2)C=CC(NC(=O)Oc2ccccc2)=C1
InChIInChI=1S/C46H44N6O8S/c1-45(2)27-33(15-17-35(29-45)51-43(55)59-37-11-7-5-8-12-37)49-41(53)47-31-19-23-39(24-20-31)61(57,58)40-25-21-32(22-26-40)48-42(54)50-34-16-18-36(30-46(3,4)28-34)52-44(56)60-38-13-9-6-10-14-38/h5-30H,1-4H3,(H,51,55)(H,52,56)(H2,47,49,53)(H2,48,50,54)
InChIKeyLWKVPLRGBMSQNG-UHFFFAOYSA-N
MW840.96 g/mol
LogP9.07
Rot. Bonds10

About 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

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 (PubChem CID 154949051) has the molecular formula C46H44N6O8S and a molecular weight of 840.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namephenyl 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
PubChem CID154949051
Molecular FormulaC46H44N6O8S
Molecular Weight840.96 g/mol
Exact Mass840.29
IUPAC Namephenyl 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
SMILESCC1(C)C=C(NC(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)NC4=CC(C)(C)C=C(NC(=O)Oc5ccccc5)C=C4)cc3)cc2)C=CC(NC(=O)Oc2ccccc2)=C1
InChIInChI=1S/C46H44N6O8S/c1-45(2)27-33(15-17-35(29-45)51-43(55)59-37-11-7-5-8-12-37)49-41(53)47-31-19-23-39(24-20-31)61(57,58)40-25-21-32(22-26-40)48-42(54)50-34-16-18-36(30-46(3,4)28-34)52-44(56)60-38-13-9-6-10-14-38/h5-30H,1-4H3,(H,51,55)(H,52,56)(H2,47,49,53)(H2,48,50,54)
InChIKeyLWKVPLRGBMSQNG-UHFFFAOYSA-N
XLogP9.07
TPSA193.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.96
LogP ≤ 59.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C=C(NC(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)NC4=CC(C)(C)C=C(NC(=O)Oc5ccccc5)C=C4)cc3)cc2)C=CC(NC(=O)Oc2ccccc2)=C1.
What is the InChIKey of 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?
The InChIKey is LWKVPLRGBMSQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N6O8S/c1-45(2)27-33(15-17-35(29-45)51-43(55)59-37-11-7-5-8-12-37)49-41(53)47-31-19-23-39(24-20-31)61(57,58)40-25-21-32(22-26-40)48-42(54)50-34-16-18-36(30-46(3,4)28-34)52-44(56)60-38-13-9-6-10-14-38/h5-30H,1-4H3,(H,51,55)(H,52,56)(H2,47,49,53)(H2,48,50,54).
What are the key properties of 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?
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 has a molecular weight of 840.96 g/mol, XLogP of 9.07, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154949051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).