methyl N-[5-[[4-[4-[[3-(iodooxycarbonylamino)-4-methylphenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]-2-methylphenyl]carbamate

C31H29IN6O8S — CID 90274394

IUPACmethyl N-[5-[[4-[4-[[3-(iodooxycarbonylamino)-4-methylphenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]-2-methylphenyl]carbamate
SMILESCOC(=O)Nc1cc(NC(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)Nc4ccc(C)c(NC(=O)OI)c4)cc3)cc2)ccc1C
InChIInChI=1S/C31H29IN6O8S/c1-18-4-6-22(16-26(18)37-30(41)45-3)35-28(39)33-20-8-12-24(13-9-20)47(43,44)25-14-10-21(11-15-25)34-29(40)36-23-7-5-19(2)27(17-23)38-31(42)46-32/h4-17H,1-3H3,(H,37,41)(H,38,42)(H2,33,35,39)(H2,34,36,40)
InChIKeyISZHVPHEMNNHIC-UHFFFAOYSA-N
MW772.58 g/mol
LogP7.50
Rot. Bonds8

About methyl N-[5-[[4-[4-[[3-(iodooxycarbonylamino)-4-methylphenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]-2-methylphenyl]carbamate

methyl N-[5-[[4-[4-[[3-(iodooxycarbonylamino)-4-methylphenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]-2-methylphenyl]carbamate (PubChem CID 90274394) has the molecular formula C31H29IN6O8S and a molecular weight of 772.58 g/mol. Its IUPAC name is methyl N-[5-[[4-[4-[[3-(iodooxycarbonylamino)-4-methylphenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]-2-methylphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[[4-[4-[[3-(iodooxycarbonylamino)-4-methylphenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]-2-methylphenyl]carbamate
PubChem CID90274394
Molecular FormulaC31H29IN6O8S
Molecular Weight772.58 g/mol
Exact Mass772.08
IUPAC Namemethyl N-[5-[[4-[4-[[3-(iodooxycarbonylamino)-4-methylphenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]-2-methylphenyl]carbamate
SMILESCOC(=O)Nc1cc(NC(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)Nc4ccc(C)c(NC(=O)OI)c4)cc3)cc2)ccc1C
InChIInChI=1S/C31H29IN6O8S/c1-18-4-6-22(16-26(18)37-30(41)45-3)35-28(39)33-20-8-12-24(13-9-20)47(43,44)25-14-10-21(11-15-25)34-29(40)36-23-7-5-19(2)27(17-23)38-31(42)46-32/h4-17H,1-3H3,(H,37,41)(H,38,42)(H2,33,35,39)(H2,34,36,40)
InChIKeyISZHVPHEMNNHIC-UHFFFAOYSA-N
XLogP7.50
TPSA193.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.58
LogP ≤ 57.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl N-[5-[[4-[4-[[3-(iodooxycarbonylamino)-4-methylphenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]-2-methylphenyl]carbamate with MolForge

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Related Compounds

butyl N-[4-methyl-3-[[4-(4-methylphenyl)sulfonylphenyl]carbamoylamino]phenyl]carbamate
CID 90274382
methyl 2-[3-[2-methyl-5-(phenylcarbamoylamino)anilino]-3-oxopropyl]sulfanylacetate
CID 56568185
1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea
CID 19607159
methyl acetate;4-methylbenzene-1,3-diamine;methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]carbamate
CID 162110365
4-(difluoromethylsulfonyl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]benzamide
CID 55700509
N-[4-[[3-[(4-benzamidophenyl)sulfonylcarbamoylamino]-4-methylphenyl]carbamoylsulfamoyl]phenyl]benzamide
CID 139878369
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
1-(4-bromophenyl)-3-(2,5-dimethylphenyl)urea
CID 108869298
phenyl N-[3-methyl-5-[[4-[4-[[3-methyl-5-(phenoxycarbonylamino)phenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]phenyl]carbamate
CID 171042586
ethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate
CID 15610264
1-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-(4-chlorophenyl)urea
CID 2983994
1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea
CID 170548873

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[[4-[4-[[3-(iodooxycarbonylamino)-4-methylphenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]-2-methylphenyl]carbamate?
The IUPAC name of methyl N-[5-[[4-[4-[[3-(iodooxycarbonylamino)-4-methylphenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]-2-methylphenyl]carbamate (CID 90274394) is methyl N-[5-[[4-[4-[[3-(iodooxycarbonylamino)-4-methylphenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]-2-methylphenyl]carbamate.
What is the SMILES notation for methyl N-[5-[[4-[4-[[3-(iodooxycarbonylamino)-4-methylphenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]-2-methylphenyl]carbamate?
The canonical SMILES for methyl N-[5-[[4-[4-[[3-(iodooxycarbonylamino)-4-methylphenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]-2-methylphenyl]carbamate is COC(=O)Nc1cc(NC(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)Nc4ccc(C)c(NC(=O)OI)c4)cc3)cc2)ccc1C.
What is the InChIKey of methyl N-[5-[[4-[4-[[3-(iodooxycarbonylamino)-4-methylphenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]-2-methylphenyl]carbamate?
The InChIKey is ISZHVPHEMNNHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29IN6O8S/c1-18-4-6-22(16-26(18)37-30(41)45-3)35-28(39)33-20-8-12-24(13-9-20)47(43,44)25-14-10-21(11-15-25)34-29(40)36-23-7-5-19(2)27(17-23)38-31(42)46-32/h4-17H,1-3H3,(H,37,41)(H,38,42)(H2,33,35,39)(H2,34,36,40).
What are the key properties of methyl N-[5-[[4-[4-[[3-(iodooxycarbonylamino)-4-methylphenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]-2-methylphenyl]carbamate?
methyl N-[5-[[4-[4-[[3-(iodooxycarbonylamino)-4-methylphenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]-2-methylphenyl]carbamate has a molecular weight of 772.58 g/mol, XLogP of 7.50, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[[4-[4-[[3-(iodooxycarbonylamino)-4-methylphenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]-2-methylphenyl]carbamate is sourced from PubChem (CID 90274394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).