2-ETHYL-2-[[[[[4-METHYL-3-[(PHENOXYCARBONYL)AMINO]PHENYL]AMINO]CARBONYL]OXY]METHYL]PROPANE-1,3-DIYL BIS[[4-METHYL-3-[(PHENOXYCARBONYL)AMINO]PHENYL]CARBAMATE]

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key VXLGXABNMKFVOG-UHFFFAOYSA-N
Smiles O=C(OC=1C=CC=CC1)NC2=CC(=CC=C2C)NC(=O)OCC(COC(=O)NC3=CC=C(C(=C3)NC(=O)OC=4C=CC=CC4)C)(COC(=O)NC5=CC=C(C(=C5)NC(=O)OC=6C=CC=CC6)C)CC
InChI
InChI=1/C51H50N6O12/c1-5-51(30-64-45(58)52-36-24-21-33(2)42(27-36)55-48(61)67-39-15-9-6-10-16-39,31-65-46(59)53-37-25-22-34(3)43(28-37)56-49(62)68-40-17-11-7-12-18-40)32-66-47(60)54-38-26-23-35(4)44(29-38)57-50(63)69-41-19-13-8-14-20-41/h6-29H,5,30-32H2,1-4H3,(H,52,58)(H,53,59)(H,54,60)(H,55,61)(H,56,62)(H,57,63)

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H50N6O12
Molecular Weight 938.35
AlogP 11.97
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 16.0
Polar Surface Area 250.92
Heavy Atoms 69.0

Cross References

Resources Reference
CAS NUMBER 38353-81-0
NORMAN SUSDAT
PubChem 170037
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